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MPC complete #307

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merged 2 commits into from
Sep 3, 2024
Merged

MPC complete #307

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64ad171
support all MPC datasets
amva13 Sep 3, 2024
218e09a
support all MPC datasets
amva13 Sep 3, 2024
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26 changes: 24 additions & 2 deletions tdc/single_pred/mpc.py
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Original file line number Diff line number Diff line change
Expand Up @@ -22,8 +22,30 @@ def __init__(self, name, path="./data"):
self.name = name
self.data = None

def get_data(self):
from MoleculeACE import Data, Descriptors #TODO: support non-MoleculeACE
def get_from_gh(self, link):
import pandas as pd
import requests
import io

data = requests.get(link)
try:
data.raise_for_status()
except:
raise Exception(
"invalid link provided. choose a link for datasets in https://github.com/bidd-group/MPCD"
)
self.data = pd.read_csv(io.StringIO(data.text))
return self.data

def get_data(self, link=None, get_from_gh=True):
if (not get_from_gh) and link is None:
raise Exception(
"provide dataset github link from https://github.com/bidd-group/MPCD"
)
elif get_from_gh:
return self.get_from_gh(link)
# support direct interfface with MoleculeACE API as well
from MoleculeACE import Data, Descriptors
try:
self.data = Data(self.name)
self.data(Descriptors.SMILES)
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