From 919c32b9828aa37a2a8fcc94df8d9daa703194e4 Mon Sep 17 00:00:00 2001 From: Andrew McNutt <35881828+drewnutt@users.noreply.github.com> Date: Mon, 16 Oct 2023 15:34:03 -0400 Subject: [PATCH] Update MCSS calculation (#33) * calculate RMSD using atom map instead of sub-Mols * small bugfix * bugfix when whole molecule is MCSS Some issues occur with the RMSD calculation when the whole molecule is the MCSS and map is set. The RMSD is different from what obrms reports. Therefore, we keep track of whether or not the molecules are the same and calculate the RMSD for these molecules without setting map. * parallel mcss bugfixes * assertion for atom_map length * ridiculous parameter bug fix * MCSS param available * Benchmark Open-ComBind with new MCSS parameters * docstring updates for MCSS updates * Added Open-ComBind statistics --- open_combind/cli/cli.py | 8 +- open_combind/features/features.py | 24 +- open_combind/features/mcss.py | 218 ++++++++++++------ open_combind/features/mcss16.typ | 30 --- open_combind/open_combind.py | 6 +- open_combind/stats_data/benchmarking.py | 14 +- .../{default => combind_default}/._stats.pdf | Bin .../combind_default/native_contact.txt | 101 ++++++++ .../combind_default/native_hbond.txt | 101 ++++++++ .../combind_default/native_mcss.txt | 101 ++++++++ .../combind_default/native_saltbridge.txt | 101 ++++++++ .../native_shape.txt | 0 .../combind_default/reference_contact.txt | 101 ++++++++ .../combind_default/reference_hbond.txt | 101 ++++++++ .../combind_default/reference_mcss.txt | 101 ++++++++ .../combind_default/reference_saltbridge.txt | 101 ++++++++ .../reference_shape.txt | 0 .../stats_data/combind_default/stats.pdf | Bin 0 -> 23542 bytes .../stats_data/default/native_contact.txt | 202 ++++++++-------- .../stats_data/default/native_hbond.txt | 202 ++++++++-------- .../stats_data/default/native_mcss.txt | 202 ++++++++-------- .../stats_data/default/native_saltbridge.txt | 202 ++++++++-------- .../stats_data/default/reference_contact.txt | 202 ++++++++-------- .../stats_data/default/reference_hbond.txt | 202 ++++++++-------- .../stats_data/default/reference_mcss.txt | 202 ++++++++-------- .../default/reference_saltbridge.txt | 202 ++++++++-------- open_combind/stats_data/default/stats.pdf | Bin 23542 -> 202736 bytes 27 files changed, 1786 insertions(+), 938 deletions(-) delete mode 100644 open_combind/features/mcss16.typ rename open_combind/stats_data/{default => combind_default}/._stats.pdf (100%) create mode 100644 open_combind/stats_data/combind_default/native_contact.txt create mode 100644 open_combind/stats_data/combind_default/native_hbond.txt create mode 100644 open_combind/stats_data/combind_default/native_mcss.txt create mode 100644 open_combind/stats_data/combind_default/native_saltbridge.txt rename open_combind/stats_data/{default => combind_default}/native_shape.txt (100%) create mode 100644 open_combind/stats_data/combind_default/reference_contact.txt create mode 100644 open_combind/stats_data/combind_default/reference_hbond.txt create mode 100644 open_combind/stats_data/combind_default/reference_mcss.txt create mode 100644 open_combind/stats_data/combind_default/reference_saltbridge.txt rename open_combind/stats_data/{default => combind_default}/reference_shape.txt (100%) create mode 100644 open_combind/stats_data/combind_default/stats.pdf diff --git a/open_combind/cli/cli.py b/open_combind/cli/cli.py index f05a0f3..c9bf42a 100755 --- a/open_combind/cli/cli.py +++ b/open_combind/cli/cli.py @@ -12,7 +12,7 @@ ############################################################################### # Defaults -SHAPE_VERSION = 'pharm_max' +MCSS_PARAM = 'strict' IFP_VERSION = 'rd1' @@ -163,7 +163,7 @@ def dock_ligands(template, root, ligands, screen, slurm, now, dock_file): @click.argument('poseviewers', nargs=-1) @click.option('--native', default='structures/ligands/*_lig.sdf') @click.option('--ifp-version', default=IFP_VERSION) -@click.option('--shape-version', default=SHAPE_VERSION) +@click.option('--mcss-param', default=MCSS_PARAM) @click.option('--screen', is_flag=True) @click.option('--max-poses', default=100) @click.option('--no-mcss', is_flag=True) @@ -173,12 +173,12 @@ def dock_ligands(template, root, ligands, screen, slurm, now, dock_file): @click.option('--template', default='structures/template/*.template') @click.option('--check-center-ligs', is_flag=True) def featurize(root, poseviewers, native, ifp_version, - shape_version, screen, no_mcss, + mcss_param, screen, no_mcss, use_shape, processes, max_poses, no_cnn, template, check_center_ligs): oc.featurize(root, poseviewers, native=native, no_mcss=no_mcss, use_shape=use_shape, max_poses=max_poses, no_cnn=no_cnn, screen=screen, ifp_version=ifp_version, - shape_version=shape_version, processes=processes, template=template, check_center_ligs=check_center_ligs) + mcss_param=mcss_param, processes=processes, template=template, check_center_ligs=check_center_ligs) ################################################################################ diff --git a/open_combind/features/features.py b/open_combind/features/features.py index 63d89af..ad7f4f7 100644 --- a/open_combind/features/features.py +++ b/open_combind/features/features.py @@ -32,8 +32,8 @@ class Features: Path to root directory of poses/features ifp_version : str, default='rd1' Version of the interaction fingerprint to use for featurization - shape_version : str, default='pharm_max' - Version of the shape algorithm to use for featurization (not implemented) + mcss_param : str, default='strict' + MCSS parameter set to use for MCSS RMSD featurization, either ``'strict'`` or ``'relaxed'`` max_poses : str, default=10000 Maximum number of poses per ligand used to compute features pv_root @@ -47,8 +47,8 @@ class Features: ---------- root : str Root directory where the features/poses should be looked for - ifp_version : str - Which version of the interaction fingerprint to use + mcss_param : str + Which parameters to use for MCSS featurization either ``'strict'`` or ``'relaxed'`` shape_version : str (not currently used) which version of the shape algorithm to use for featurization max_poses : int @@ -60,7 +60,7 @@ class Features: raw : dict Contains the raw data of the computed (or loaded) features where the key is the feature name """ - def __init__(self, root, ifp_version='rd1', shape_version='pharm_max', + def __init__(self, root, ifp_version='rd1', mcss_param='strict', max_poses=10000, pv_root=None, ifp_features=['hbond', 'saltbridge', 'contact'], cnn_scores=True, template='',check_center_ligs=False): @@ -71,7 +71,7 @@ def __init__(self, root, ifp_version='rd1', shape_version='pharm_max', self.pv_root = pv_root self.ifp_version = ifp_version - self.shape_version = shape_version + self.mcss_param = mcss_param self.max_poses = max_poses self.ifp_features = ifp_features self.cnn_scores = cnn_scores @@ -104,7 +104,7 @@ def get_molecules_from_files(self, pvs, native=False, center_ligand=None): Returns ------- - molbundle_dict : :class:`dict[str, list[~rdkit.Chem.rdchem.Mol]]` + molbundle_dict : :class:`dict[str, list[Mol]]` Dictionary of pose viewer files to list of molecules """ molbundle_dict = dict() @@ -231,7 +231,7 @@ def load_single_features(self, pvs, ligands=None, center_ligand=None): ---------- pvs : :class:`list[str]` Poses that need features loaded - ligands : + ligands : :class:`list[str]`, default=None center_ligand: :class:`~rdkit.Chem.rdchem.Mol`, default=None Ligand to center the poses around @@ -597,12 +597,12 @@ def compute_shape(self, poses1, poses2, out, processes=1): """ if processes != 1: from open_combind.features.shape import shape_mp - sims = shape_mp(poses2, poses1, version=self.shape_version,processes=processes).T + sims = shape_mp(poses2, poses1,processes=processes).T else: from open_combind.features.shape import shape # More efficient to have longer pose list provided as second argument. # This only matters for screening. - sims = shape(poses2, poses1, version=self.shape_version).T + sims = shape(poses2, poses1).T np.save(out, sims) def compute_mcss(self, poses1, poses2, out, processes=1): @@ -622,8 +622,8 @@ def compute_mcss(self, poses1, poses2, out, processes=1): """ if processes != 1: from open_combind.features.mcss import mcss_mp - rmsds = mcss_mp(poses1, poses2, processes) + rmsds = mcss_mp(poses1, poses2, param_string=self.mcss_param, processes=processes) else: from open_combind.features.mcss import mcss - rmsds = mcss(poses1, poses2) + rmsds = mcss(poses1, poses2, param_string=self.mcss_param) np.save(out, rmsds) diff --git a/open_combind/features/mcss.py b/open_combind/features/mcss.py index df913cf..b6476f9 100644 --- a/open_combind/features/mcss.py +++ b/open_combind/features/mcss.py @@ -7,12 +7,12 @@ from rdkit.Chem import rdFMCS from rdkit.Chem.rdmolops import ReplaceSubstructs from rdkit.Chem.AllChem import AssignBondOrdersFromTemplate -# from plumbum.cmd import obrms from open_combind.utils import mp class CompareHalogens(rdFMCS.MCSAtomCompare): """ - Atom comparator for MCS that allows halogens to match with each other. + Atom comparator for MCS that is the same as rdFMCS.AtomCompare.CompareElements, + except any Halogen can match any other Halogen. """ def __init__(self, *args, **kwargs): super().__init__(*args, **kwargs) @@ -48,7 +48,7 @@ def __call__(self, p, mol1, atom1, mol2, atom2): # of the smaller ligand. Hydrogen atoms were not included in the substructure nor when # determining the total number of atoms in each ligand. -def mcss(sts1, sts2): +def mcss(sts1, sts2, param_string='strict'): """ Computes root mean square deviation (RMSD) between the maximum common substructure (MCSS) for all pairs in the two lists of `Mol`s. @@ -58,6 +58,8 @@ def mcss(sts1, sts2): Set of ligand poses as :class:`~rdkit.Chem.rdchem.Mol` s to compute the MCSS RMSD with `sts2` sts2 : :class:`list[Mol]` Set of ligand poses as :class:`~rdkit.Chem.rdchem.Mol` s to compute the MCSS RMSD with `sts1` + param_string : :class:`str`, default='strict' + Parameter string for the MCSS algorithm. See :func:`setup_MCS_params` for details. Returns ------- @@ -78,7 +80,8 @@ def mcss(sts1, sts2): """ memo = {} - params = setup_MCS_params() + + params = setup_MCS_params(param_string=param_string) bad_apples = [] rmsds = [] @@ -92,18 +95,18 @@ def mcss(sts1, sts2): n_st2_atoms = st2.GetNumHeavyAtoms() sma2 = Chem.MolToSmarts(st2) if (sma1, sma2) in memo: - mcss, n_mcss_atoms, keep_idxs = memo[(sma1, sma2)] + mcss, n_mcss_atoms, identity = memo[(sma1, sma2)] else: - mcss, n_mcss_atoms, keep_idxs = compute_mcss(st1, st2, params) - memo[(sma1, sma2)] = (mcss, n_mcss_atoms, keep_idxs) - memo[(sma2, sma1)] = (mcss, n_mcss_atoms, {'st1':keep_idxs['st2'],'st2':keep_idxs['st1']}) + mcss, n_mcss_atoms, identity = compute_mcss(st1, st2, params) + memo[(sma1, sma2)] = (mcss, n_mcss_atoms, identity) + memo[(sma2, sma1)] = (mcss, n_mcss_atoms, identity) if (2*n_mcss_atoms < min(n_st1_atoms, n_st2_atoms)): # or n_mcss_atoms <= 10): bad_apples += [(i,j)] #,2*n_mcss_atoms < min(n_st1_atoms, n_st2_atoms),n_mcss_atoms <= 10,st1.GetProp("_Name"),st2.GetProp("_Name"))] continue - rmsds[-1][j] = compute_mcss_rmsd(st1, st2, keep_idxs) + rmsds[-1][j] = compute_mcss_rmsd(st1, st2, mcss, identity) rmsds_bottom = np.vstack(rmsds) if len(bad_apples): @@ -112,7 +115,7 @@ def mcss(sts1, sts2): filled_matrix = rmsds_bottom + rmsds_bottom.T - np.diag(np.diag(rmsds_bottom)) return np.where(filled_matrix<0, np.inf, filled_matrix) -def mcss_mp(sts1, sts2, processes=1): +def mcss_mp(sts1, sts2, *, param_string='strict', processes=1): """ Computes root mean square deviation (RMSD) between the maximum common substructure (MCSS) for atoms in two poseviewer files. @@ -124,6 +127,8 @@ def mcss_mp(sts1, sts2, processes=1): Set of ligand poses as :class:`~rdkit.Chem.rdchem.Mol` s to compute the MCSS RMSD with `sts2` sts2 : :class:`list[Mol]` Set of ligand poses as :class:`~rdkit.Chem.rdchem.Mol` s to compute the MCSS RMSD with `sts1` + param_string : :class:`str`, default='strict' + Parameter string for the MCSS algorithm. See :func:`setup_MCS_params` for details. processes : int, default=1 Number of processes to use for computing the pairwise features, if -1 then use all available cores @@ -137,6 +142,9 @@ def mcss_mp(sts1, sts2, processes=1): mcss : non-parallelized """ + # ensure param_string is valid before starting + _ = setup_MCS_params(param_string=param_string) + unfinished = [] mcss_calc_unfinished = [] group_st1 = group_mols_by_SMARTS(sts1) @@ -144,7 +152,7 @@ def mcss_mp(sts1, sts2, processes=1): for g1, g2 in itertools.product(group_st1, group_st2): if (g2[0],g2[1],g1[0],g1[1]) in unfinished: continue - mcss_calc_unfinished += [(g1[0][0], g2[0][0])] + mcss_calc_unfinished += [(g1[0][0], g2[0][0], param_string)] unfinished += [(g1[0],g1[1],g2[0],g2[1])] print("calculating mcss first") @@ -220,7 +228,7 @@ def compute_mcss_rmsd_mp(mols1, idxs1, mols2, idxs2): smarts1 = Chem.MolToSmarts(mols1[0]) smarts2 = Chem.MolToSmarts(mols2[0]) assert (smarts1,smarts2) in mcss_info, f"can't find mcss info the pair: {mols1.GetProp('_Name')} and {mol2.GetProp('_Name')}" - mcss, n_mcss_atoms, keep_idxs = mcss_info[(smarts1,smarts2)] + mcss, n_mcss_atoms, identity = mcss_info[(smarts1,smarts2)] if (2*n_mcss_atoms < min(n_st1_atoms, n_st2_atoms)): # or n_mcss_atoms <= 10): for i,j in itertools.product(idxs1,idxs2): @@ -229,9 +237,13 @@ def compute_mcss_rmsd_mp(mols1, idxs1, mols2, idxs2): else: rmsds.append((i,j,-1)) else: + # pretty sure atom indices will be ordered the same for all mols in each group + atom_map = mols_to_atommaps(mols1[0], mols2[0], mcss) + assert atom_map is not None and len(atom_map), f"atom_map is None or empty for the pair: {idxs1[0]} and {idxs2[0]}\nmcss:{mcss},natoms:{n_mcss_atoms}" + # Get the RMSD for each unique pair with one pose from each group for i,j in itertools.product(range(len(mols1)), range(len(mols2))): - rmsd = compute_mcss_rmsd(mols1[i], mols2[j], keep_idxs, names=False) + rmsd = calculate_rmsd(mols1[i], mols2[j], atom_map, identity) if idxs1[i] > idxs2[j]: rmsds.append((idxs2[j], idxs1[i],rmsd)) else: @@ -240,7 +252,7 @@ def compute_mcss_rmsd_mp(mols1, idxs1, mols2, idxs2): return rmsds -def compute_mcss_rmsd(st1, st2, keep_idxs, names=True): +def compute_mcss_rmsd(st1, st2, mcss_str, identity, names=True): """ Compute minimum RMSD between MCSS(s). @@ -253,8 +265,10 @@ def compute_mcss_rmsd(st1, st2, keep_idxs, names=True): Molecule 1 st2 : :class:`~rdkit.Chem.rdchem.Mol` Molecule 2 - keep_idxs : dict - Dictionary with keys 'st1' and 'st2' that contain lists of indices of atoms to keep in the substructure + mcss_str : str + SMARTS string for the MCSS + identity : bool + If True, compute the RMSD without any atom mapping (used for identical molecules) names : bool,default=True Give the created sub-molecules the same name as the original molecules (helps with errors) @@ -267,20 +281,39 @@ def compute_mcss_rmsd(st1, st2, keep_idxs, names=True): -------- compute_mcss_rmsd_mp : used during multiprocessing """ + atom_maps = mols_to_atommaps(st1, st2, mcss_str) + rmsd = calculate_rmsd(st1, st2, atom_maps, identity) - rmsd = float('inf') - for kpatom_idx1 in keep_idxs['st1']: - ss1 = subMol(st1,kpatom_idx1) - if names: - ss1.SetProp('_Name', st1.GetProp('_Name')) - for kpatom_idx2 in keep_idxs['st2']: - ss2 = subMol(st2,kpatom_idx2) - if names: - ss2.SetProp('_Name', st2.GetProp('_Name')) - _rmsd = calculate_rmsd(ss1, ss2) - rmsd = min(_rmsd, rmsd) return rmsd +def mols_to_atommaps(mol1, mol2, mcss_str): + """ + Get atom maps corresponding to the MCSS for calculating the RMSD between the MCSS. + + Parameters + ---------- + mol1 : :class:`~rdkit.Chem.rdchem.Mol` + Molecule 1 + mol2 : :class:`~rdkit.Chem.rdchem.Mol` + Molecule 2 + mcss_str : str + SMARTS pattern for the MCSS + + Returns + ------- + list of lists + List of atom maps for the MCSS + """ + + mcss = Chem.MolFromSmarts(mcss_str) + mol1_match = mol1.GetSubstructMatches(mcss, uniquify=False) + mol2_match = mol2.GetSubstructMatches(mcss, uniquify=False) + atom_maps = [list(zip(matching1, matching2)) + for matching1 in mol1_match + for matching2 in mol2_match] + return atom_maps + + def get_info_from_results(mcss_res): """ Check the results of :func:`~rdkit.Chem.rdFMCS.FindMCS` to check if finished successfully. @@ -334,39 +367,49 @@ def compute_mcss(st1, st2, current_params): SMARTS string of the MCSS int The number of heavy atoms in the MCSS - dict - Dictionary with keys 'st1' and 'st2' that contain lists of indices of atoms to keep in the substructure + bool + True if the input molecules are identical See Also -------- compute_mcss_mp : used during multiprocessing """ - try: - res = rdFMCS.FindMCS([st1,st2], current_params) - mcss, num_atoms, mcss_mol = get_info_from_results(res) - if not res.canceled: - pose1 = subMol(st1,st1.GetSubstructMatch(mcss_mol)) - pose2 = subMol(st2,st2.GetSubstructMatch(mcss_mol)) - assert pose1.HasSubstructMatch(pose2) or pose2.HasSubstructMatch(pose1) - except AssertionError: - print("in the assertion") - # some pesky problem ligands (see SKY vs LEW on rcsb) get around default ringComparison - # but this is slow, so only should do it when we need to do it (but checking is also slow) - - #This is the same as ringCompare=rdFMC.RingCompare.PermissiveRingFusion - # see https://github.com/rdkit/rdkit/issues/5438 - current_params.BondCompareParameters.MatchFusedRings = True - current_params.BondCompareParameters.MatchFusedRingsStrict = False - newres = rdFMCS.FindMCS([st1, st2], current_params) - mcss, num_atoms, mcss_mol = get_info_from_results(newres) - current_params.BondCompareParameters.MatchFusedRings = False - substruct_idx = {'st1': st1.GetSubstructMatches(mcss_mol), - 'st2': st2.GetSubstructMatches(mcss_mol)} - - return mcss, num_atoms, substruct_idx#, rmv_idx - -def compute_mcss_mp(st1, st2): + sma1 = Chem.MolToSmarts(st1) + sma2 = Chem.MolToSmarts(st2) + if sma1 == sma2: + mcss = sma1 + num_atoms = st1.GetNumHeavyAtoms() + mcss_mol = Chem.MolFromSmarts(mcss) + return mcss, num_atoms, True + else: + st1_sm = Chem.MolFromSmiles(Chem.MolToSmiles(st1)) + st2_sm = Chem.MolFromSmiles(Chem.MolToSmiles(st2)) + try: + res = rdFMCS.FindMCS([st1_sm,st2_sm], current_params) + mcss, num_atoms, mcss_mol = get_info_from_results(res) + if not res.canceled and current_params.AtomCompareParameters.RingMatchesRingOnly: + pose1 = subMol(st1,st1.GetSubstructMatch(mcss_mol)) + pose2 = subMol(st2,st2.GetSubstructMatch(mcss_mol)) + assert pose1.HasSubstructMatch(pose2) or pose2.HasSubstructMatch(pose1) + except AssertionError: + print("in the assertion") + # some pesky problem ligands (see SKY vs LEW on rcsb) get around default ringComparison + # but this is slow, so only should do it when we need to do it (but checking is also slow) + + #This is the same as ringCompare=rdFMC.RingCompare.PermissiveRingFusion + # see https://github.com/rdkit/rdkit/issues/5438 + current_params.BondCompareParameters.MatchFusedRings = True + current_params.BondCompareParameters.MatchFusedRingsStrict = False + newres = rdFMCS.FindMCS([st1_sm, st2_sm], current_params) + mcss, num_atoms, mcss_mol = get_info_from_results(newres) + current_params.BondCompareParameters.MatchFusedRings = False + # substruct_idx = {'st1': st1.GetSubstructMatches(mcss_mol), + # 'st2': st2.GetSubstructMatches(mcss_mol)} + + return mcss, num_atoms, False#, substruct_idx#, rmv_idx + +def compute_mcss_mp(st1, st2, param_string): """ Multiprocessing wrapper for :func:`~compute_mcss`. @@ -376,24 +419,42 @@ def compute_mcss_mp(st1, st2): Molecule 1 st2: :class:`~rdkit.Chem.rdchem.Mol` Molecule 2 + param_string : str + String to specify the parameters for the MCSS calculation Returns ------- tuple - Tuple of tuples containing the SMARTS strings of the two molecules and the MCSS, the number of atoms in the MCSS, and the indices of the atoms in the MCSS + Tuple of tuples containing the SMARTS strings of the two molecules and the MCSS, the number of atoms in the MCSS, and a boolean if the molecules are identical See Also -------- compute_mcss : used during serial processing """ - p = setup_MCS_params() - mcss, num_atoms, substruct_idx = compute_mcss(st1,st2, p) - return ((Chem.MolToSmarts(st1),Chem.MolToSmarts(st2)), (mcss, num_atoms, substruct_idx)) + p = setup_MCS_params(param_string=param_string) + mcss, num_atoms, identity = compute_mcss(st1,st2, p) + return ((Chem.MolToSmarts(st1),Chem.MolToSmarts(st2)), (mcss, num_atoms, identity)) -def setup_MCS_params(): +def setup_MCS_params(param_string='strict'): """ - Setup MCS parameters. + Setup strict MCS parameters. + + if param_string=='strict', then the following parameters are set: + RingMatchesRingOnly = True + CompleteRingsOnly = True + BondTyper = rdFMCS.BondCompare.CompareOrderExact + AtomTyper = CompareHalogens() + else if param_string=='relaxed', then the following parameters are set: + RingMatchesRingOnly = False + CompleteRingsOnly = False + BondTyper = rdFMCS.BondCompare.CompareAny + AtomTyper = rdFMCS.AtomCompare.CompareAny + + Parameters + ---------- + param_string : str, default='strict' + String to specify the parameters for the MCSS calculation Returns ------- @@ -402,15 +463,23 @@ def setup_MCS_params(): """ params = rdFMCS.MCSParameters() - params.AtomCompareParameters.RingMatchesRingOnly = True - params.AtomCompareParameters.CompleteRingsOnly = True - params.BondTyper = rdFMCS.BondCompare.CompareOrderExact - params.AtomTyper = CompareHalogens() params.Timeout = 420 + if param_string == 'strict': + params.AtomCompareParameters.RingMatchesRingOnly = True + params.AtomCompareParameters.CompleteRingsOnly = True + params.BondTyper = rdFMCS.BondCompare.CompareOrderExact + params.AtomTyper = CompareHalogens() + elif param_string == 'relaxed': + params.AtomCompareParameters.RingMatchesRingOnly = False + params.AtomCompareParameters.CompleteRingsOnly = False + params.BondTyper = rdFMCS.BondCompare.CompareAny + params.AtomTyper = rdFMCS.AtomCompare.CompareAny + else: + raise ValueError('param_string must be "strict" or "relaxed"') return params -def calculate_rmsd(pose1, pose2, eval_rmsd=False): +def calculate_rmsd(pose1, pose2, atom_map, identity): """ Calculates the RMSD between the two input molecules. Symmetry of molecules is respected during the RMSD calculation. @@ -420,8 +489,10 @@ def calculate_rmsd(pose1, pose2, eval_rmsd=False): Molecule 1 pose2 : :class:`~rdkit.Chem.rdchem.Mol` Molecule 2 - eval_rmsd : bool, optional, default=False - Whether to evaluate the RMSD using the OpenBabel implementation + atom_map : :class:`list` + List of lists of atom indices tuples to map between the two molecules + identity : bool + Whether the two molecules are identical Returns ------- @@ -429,14 +500,13 @@ def calculate_rmsd(pose1, pose2, eval_rmsd=False): RMSD between the two molecules """ - assert pose1.HasSubstructMatch(pose2) or pose2.HasSubstructMatch(pose1), f"{pose1.GetProp('_Name')}&{pose2.GetProp('_Name')}" try: - rmsd = Chem.CalcRMS(pose1,pose2) - except: - try: - rmsd = Chem.CalcRMS(pose2,pose1) - except: - print(f"{pose1.GetProp('_Name')} and {pose2.GetProp('_Name')}, CalcRMS doesn't work either way") + if identity: + rmsd = Chem.CalcRMS(pose1,pose2) + else: + rmsd = Chem.CalcRMS(pose1,pose2,map=atom_map) + except Exception as e: + print(f"{pose1.GetProp('_Name')} and {pose2.GetProp('_Name')}, error: {e}") return rmsd def subMol(mol, match, merge_halogens=True): diff --git a/open_combind/features/mcss16.typ b/open_combind/features/mcss16.typ deleted file mode 100644 index 493bdea..0000000 --- a/open_combind/features/mcss16.typ +++ /dev/null @@ -1,30 +0,0 @@ -; Atom type definitions for use with CanvasMCS - -; Atoms with the same atomic number are equivalent. -; All bonds are equivalent. -; Distinguish some carbons. - -; Application of atom typing rules, least specific to most specific. - -; Current RMSD calculation only works if all classes have same atomic number. - -[*] > 1 ; -[#1] > 2 ; -[#6] > 3 ; -[#6;r5;Cx4] > 4 ; -[#6;r6] > 4 ; -c1ccccc1 > 5 ; -[CR0] > 6 ; -[#7] > 7 ; -[#7;r5] > 12 ; -[#8] > 13 ; -O=* > 14 ; -[#8;r5] > 15 ; -[#15] > 17 ; -[#16] > 18 ; -[#16;r5] > 19 ; -[#9] > 20 ; -[#17] > 20 ; -[#35] > 20 ; -[#53] > 20 ; - diff --git a/open_combind/open_combind.py b/open_combind/open_combind.py index d0d4190..5104321 100755 --- a/open_combind/open_combind.py +++ b/open_combind/open_combind.py @@ -15,7 +15,7 @@ ############################################################################### # Defaults -SHAPE_VERSION = 'pharm_max' +MCSS_PARAM = 'strict' IFP_VERSION = 'rd1' # Ligprep arguments for multiprocessing @@ -243,7 +243,7 @@ def dock_ligands(ligands, template=None, dock_file=None, root='docking', screen= def featurize(root, poseviewers, native='structures/ligands/*_lig.sdf', no_mcss=False, use_shape=False, max_poses=100, no_cnn=False, - screen=False, ifp_version=IFP_VERSION, shape_version=SHAPE_VERSION, + screen=False, ifp_version=IFP_VERSION, mcss_param=MCSS_PARAM, processes=1, check_center_ligs=False, template='structures/template/*.template'): """ Featurize the set of docked ligand poses, `poseviewers` @@ -290,7 +290,7 @@ def featurize(root, poseviewers, native='structures/ligands/*_lig.sdf', print(native_poses) template_file = sorted(glob(template))[0] - features = Features(root, ifp_version=ifp_version, shape_version=shape_version, + features = Features(root, ifp_version=ifp_version, mcss_param=mcss_param, max_poses=max_poses, cnn_scores=not no_cnn, template=template_file, check_center_ligs=check_center_ligs) print(poseviewers) diff --git a/open_combind/stats_data/benchmarking.py b/open_combind/stats_data/benchmarking.py index d491d88..65ab8e0 100644 --- a/open_combind/stats_data/benchmarking.py +++ b/open_combind/stats_data/benchmarking.py @@ -7,8 +7,7 @@ sys.path.append(os.path.expanduser('~anm329/git/combind')) # Defaults -mcss_version = 'mcss16' -shape_version = 'pharm_max' +mcss_param = 'strict' ifp_version = 'rd1' def get_unique_helper_ligs(helper_list_root): @@ -63,16 +62,16 @@ def run_featurization(root, helper_ligands, query_fname, protein_name, helper_li # sts = Chem.SDMolSupplier(native_path) native_poses[name] = native_path print(native_poses) - return featurize(root, helper_ligands, native_poses, ifp_version, mcss_version, shape_version, False, False, processes, 100, False,template_file=template_file,check_center_ligs=check_center_ligs,skip_featurization=skip_featurization) + return featurize(root, helper_ligands, native_poses, ifp_version, mcss_param, False, False, processes, 100, False,template_file=template_file,check_center_ligs=check_center_ligs,skip_featurization=skip_featurization) -def featurize(root, poseviewers, native_loc, ifp_version, mcss_custom, - shape_version, no_mcss, use_shape, processes, max_poses, no_cnn,template_file='structures/template/*.template',check_center_ligs=False,skip_featurization=False): +def featurize(root, poseviewers, native_loc, ifp_version, + mcss_param, no_mcss, use_shape, processes, max_poses, no_cnn,template_file='structures/template/*.template',check_center_ligs=False,skip_featurization=False): from open_combind.features.features import Features if use_shape: print("Shape is not currently implemented outside of Schrodinger\n Shape has not been evaluated for performance in pose-prediction") - features = Features(root, ifp_version=ifp_version, shape_version=shape_version, + features = Features(root, ifp_version=ifp_version, mcss_param=mcss_param, max_poses=max_poses, cnn_scores=not no_cnn,template=template_file,check_center_ligs=check_center_ligs) if not skip_featurization: @@ -147,6 +146,7 @@ def pose_prediction(prot_features, out, stats_root, alpha=-0.6, parser.add_argument('--check_center_ligs',action='store_true',help='quazi-GLIDE inner box for docked poses') parser.add_argument('--skip_featurization',action='store_true',help='Do not run the featurization of the ligand molecules (assumes you already have the featurization)') parser.add_argument('--alpha',help='alpha for the combind objective') + parser.add_argument('--mcss_param',default=mcss_param, choices=['strict','relaxed'],help='MCSS parameters') parser.add_argument('--num-helpers',type=int,default=None,help='number of helper ligands to use') parser.add_argument('--seed','-S',type=int,default=None,help='seed for random number generator') @@ -158,7 +158,7 @@ def pose_prediction(prot_features, out, stats_root, alpha=-0.6, prot_features = run_featurization(args.feat_root,args.helper_ligands,args.query_ligand,args.protein_name, args.stats_root,native_loc=args.native, selection_criterion=args.selection_criterion,processes=args.processes, check_center_ligs=args.check_center_ligs, skip_featurization=args.skip_featurization, extra_helper_ligands=args.extra_helper_ligands, - num_helpers=args.num_helpers, random_seed=args.seed) + num_helpers=args.num_helpers, random_seed=args.seed, mcss_param=args.mcss_param) if args.pose_csv is None: args.pose_csv = f"{args.protein_name}_{args.query_ligand.split('/')[-1].split('-')[0].split('_')[0]}_{args.selection_criterion}.csv" if args.merged_stats_root is None: diff --git a/open_combind/stats_data/default/._stats.pdf b/open_combind/stats_data/combind_default/._stats.pdf similarity index 100% rename from open_combind/stats_data/default/._stats.pdf rename to open_combind/stats_data/combind_default/._stats.pdf diff --git a/open_combind/stats_data/combind_default/native_contact.txt b/open_combind/stats_data/combind_default/native_contact.txt new file mode 100644 index 0000000..e2be1cd --- /dev/null +++ b/open_combind/stats_data/combind_default/native_contact.txt @@ -0,0 +1,101 @@ +4057443.0,1.0,True +0.0,7.931199405991599e-23 +0.010101010101010102,7.932392177327258e-22 +0.020202020202020204,1.2804755495041573e-20 +0.030303030303030304,1.9448260636688402e-19 +0.04040404040404041,2.6417616989448778e-18 +0.05050505050505051,3.209192260163893e-17 +0.06060606060606061,3.486904814063895e-16 +0.07070707070707072,3.3891091523810837e-15 +0.08080808080808081,2.947121470900516e-14 +0.09090909090909091,2.293256013592048e-13 +0.10101010101010102,1.597115031197628e-12 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b/open_combind/stats_data/combind_default/native_mcss.txt new file mode 100644 index 0000000..55f02d0 --- /dev/null +++ b/open_combind/stats_data/combind_default/native_mcss.txt @@ -0,0 +1,101 @@ +1939377.0,1.0,True +0.0,0.32878265338268353 +0.06060606060606061,0.3978150215193773 +0.12121212121212122,0.41765611361586646 +0.18181818181818182,0.4531910407804616 +0.24242424242424243,0.49763847469461336 +0.30303030303030304,0.5437866020264748 +0.36363636363636365,0.5858071806472706 +0.42424242424242425,0.6200148361436659 +0.48484848484848486,0.6446254037572055 +0.5454545454545454,0.6590928202800026 +0.6060606060606061,0.6636373782668727 +0.6666666666666667,0.6591689390093457 +0.7272727272727273,0.6473304110219211 +0.7878787878787878,0.6302752788889588 +0.8484848484848485,0.6101354869308298 +0.9090909090909092,0.5885360176637592 +0.9696969696969697,0.5665044073633344 +1.0303030303030303,0.5447156926136694 +1.0909090909090908,0.5236795163768825 +1.1515151515151516,0.5035895189085622 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