diff --git a/CHANGES.txt b/CHANGES.txt
index 7a8e002..c6934a5 100644
--- a/CHANGES.txt
+++ b/CHANGES.txt
@@ -1,4 +1,9 @@
+## NPDtools 2.4.0, 29 March 2019
+* NEW: Added SpecNets propagation in MetaMiner (see --spec-network)
+* NEW: Added blind search mode in MetaMiner (see --blind)
+* CHANGE: Improvements in performance of Dereplicator+.
+
## NPDtools 2.3.0, 9 January 2019
* NEW: Added manual.
* CHANGE: MetaRiPPquest renamed to MetaMiner.
diff --git a/README.md b/README.md
index 082997e..f644eeb 100644
--- a/README.md
+++ b/README.md
@@ -1,4 +1,4 @@
-__NPDtools 2.3.0 Manual__
+__NPDtools 2.4.0 Manual__
* [About NPDtools](#sec_intro)
* [Package content](#sec_intro_content)
@@ -28,7 +28,7 @@ This manual will help you to install and run NPDtools.
The latest version of the manual is available online at .
All projects news are at .
-NPDtools version 2.3.0 was released under the Apache 2.0 License on January 9, 2019
+NPDtools version 2.4.0 was released under the Apache 2.0 License on March 29, 2019
and can be downloaded from .
The software is developed in collaboration of [Saint Petersburg State University](http://cab.spbu.ru) (Russia),
[University of California San Diego](http://cseweb.ucsd.edu/~ppevzner/) (CA, USA)
@@ -70,7 +70,9 @@ NPDtools requires a 64-bit Linux system or macOS and Python 2.7 to be pre-instal
The MetaMiner pipeline also requires [GNU sed](https://www.gnu.org/software/sed/)
to be present in the `PATH` environment variable as `sed`
(this is always true for Linux systems but may require additional configurations on macOS since
-GNU sed is usually installed there as `gsed`).
+GNU sed is usually installed there as `gsed`). For presenting Spectral Network propagation graphs,
+MetaMiner also requires `matplotlib` and `networkx` Python libraries. If they are not installed,
+the propagation will be generated in a plain text format only (see `--spec-network` option).
You can also use NPDtools pipelines online on the [GNPS platform](https://gnps.ucsd.edu/ProteoSAFe/static/gnps-theoretical.jsp).
In this case, a registration is needed but it is quick and simple.
@@ -92,13 +94,13 @@ In case of successful installation the following files should be present in the
## Downloading NPDtools binaries for Linux
-To download [NPDtools Linux binaries](https://github.com/ablab/npdtools/releases/download/npdtools-2.3.0/NPDtools-2.3.0-Linux.tar.gz)
+To download [NPDtools Linux binaries](https://github.com/ablab/npdtools/releases/download/npdtools-2.4.0/NPDtools-2.4.0-Linux.tar.gz)
and extract them, go to the directory in which you wish NPDtools to be installed and run:
``` bash
- wget https://github.com/ablab/npdtools/releases/download/npdtools-2.3.0/NPDtools-2.3.0-Linux.tar.gz
- tar -xzf NPDtools-2.3.0-Linux.tar.gz
- cd NPDtools-2.3.0-Linux
+ wget https://github.com/ablab/npdtools/releases/download/npdtools-2.4.0/NPDtools-2.4.0-Linux.tar.gz
+ tar -xzf NPDtools-2.4.0-Linux.tar.gz
+ cd NPDtools-2.4.0-Linux
```
We further refer to this directory as ``.
@@ -109,13 +111,13 @@ so consider adding this subdirectory to the `PATH` variable.
## Downloading NPDtools binaries for macOS
-To download [NPDtools macOS binaries](https://github.com/ablab/npdtools/releases/download/npdtools-2.3.0/NPDtools-2.3.0-Darwin.tar.gz)
+To download [NPDtools macOS binaries](https://github.com/ablab/npdtools/releases/download/npdtools-2.4.0/NPDtools-2.4.0-Darwin.tar.gz)
and extract them, go to the directory in which you wish NPDtools to be installed and run:
``` bash
- curl -L https://github.com/ablab/npdtools/releases/download/npdtools-2.3.0/NPDtools-2.3.0-Darwin.tar.gz -o NPDtools-2.3.0-Darwin.tar.gz
- tar -xzf NPDtools-2.3.0-Darwin.tar.gz
- cd NPDtools-2.3.0-Darwin
+ curl -L https://github.com/ablab/npdtools/releases/download/npdtools-2.4.0/NPDtools-2.4.0-Darwin.tar.gz -o NPDtools-2.4.0-Darwin.tar.gz
+ tar -xzf NPDtools-2.4.0-Darwin.tar.gz
+ cd NPDtools-2.4.0-Darwin
```
We further refer to this directory as ``.
@@ -506,17 +508,28 @@ or [antiSMASH](https://antismash.secondarymetabolites.org)'s `.final.gbk`).
MetaMiner specific options are:
`-a` (or `--antismash`)
Sequence files are antiSMASH output (`.final.gbk`). If not specified, the input files are expected to
- be raw genome nucleotide sequences in FASTA format (see also `--boa` option). Tested with antiSMASH v.2 output.
+ be raw genome nucleotide sequences in FASTA format (see also `--ripp` option). Tested with antiSMASH v.2 output.
-`--boa`
- Sequence files are BOA output (protein `.fasta`). If not specified, the input files are expected to
+`--ripp`
+ Sequence files are already predicted and translated RiPP sequences (protein `.fasta`), e.g. it is BOA output.
+ If not specified, the input files are expected to
be raw genome nucleotide sequences in FASTA format (see also `--antismash` option).
`-c ` (or `--class `)
Class of RiPPs to look for. Valid choices are: 'formylated',
'glycocin', 'lantibiotic', 'lap', 'lassopeptide', 'linaridin',
'proteusin', 'cyanobactin', and 'methanobactin'. You can also specify 'all' to try all classes one by one.
- *The default value is 'lantibiotic'*.
+ *The default value is 'lantibiotic'*.
+
+`--blind`
+ Enable search in a blind mode, i.e. search for new PTMs with arbitrary mass shifts. Could be very slow.
+
+`--spec-network`
+ Path to the Spectral Network output
+ ([GNPS Data Analysis workflow](https://gnps.ucsd.edu/ProteoSAFe/index.jsp?params=%7B%22workflow%22:%22METABOLOMICS-SNETS-V2%22,%22library_on_server%22:%22d.speclibs;%22%7D)
+ also known as Molecular Networking). If specified, MetaMiner will identify connected components related
+ to the most significant RiPP identifications and report them in plain text and graphical formats
+ (saved under `/spec_nets/`).
#### Usage example
A sample run of MetaMiner may look like this:
@@ -533,7 +546,7 @@ See important notes on specifying paths of the running script and `test_data` in
[beginning of this section](#sec_running).
If the run is finished correctly, you will see identification of a lantibiotic with "TGSQVSLLVCEYSSLSVVLCTP" original sequence
-and "T-18GS-18QVS-18LLVCEYS-18SLSVVLCTP" sequence after modifications in `dereplicator_outdir/significant_matches.tsv`.
+and "T-18GS-18QVS-18LLVCEYS-18SLSVVLCTP" sequence after modifications in `metaminer_outdir/significant_matches.tsv`.
The modifications "T-18" and "S-18" correspond to dehydrobutyrine and dehydroalanine, respectively.
These sequences correspond to AmfS peptide, you may read more about it in [Ueda et al, 2002](https://www.ncbi.nlm.nih.gov/pubmed/11844785).
diff --git a/VERSION.txt b/VERSION.txt
index 276cbf9..197c4d5 100644
--- a/VERSION.txt
+++ b/VERSION.txt
@@ -1 +1 @@
-2.3.0
+2.4.0