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CGRTools | ||
========= | ||
CGR based reactions manipulations. | ||
======== | ||
Tools for processing of reactions based on Condensed Graph of Reaction (CGR) approach. | ||
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Basic opertions: | ||
- Read /write /convert formats MDL .RDF and .SDF, SMILES, .MRV | ||
- Standardize reactions and valid structures checker. | ||
- Produce CGRs. | ||
- Perfrom subgraph search. | ||
- Build /correct molecules and reactions. | ||
- Produce template based reactions. | ||
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INSTALL | ||
======= | ||
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Current DEV version: | ||
Linux Debian based | ||
================== | ||
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pip install -U git+https://github.com/cimm-kzn/CGRtools.git@master#egg=CGRtools | ||
* Install python3.7 and git | ||
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or stable | ||
``` | ||
sudo apt install python3.7 python3.7-dev git python3-virtualenv | ||
``` | ||
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* Install virtualenv. | ||
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pip install CGRTools | ||
``` | ||
sudo apt install virtualenv | ||
``` | ||
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* Create new environment and activate it. | ||
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``` | ||
virtualenv -p python3.7 venv | ||
source venv/bin/activate | ||
``` | ||
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Mac | ||
=== | ||
* Install python3.7 and git using [brew](<https://brew.sh>) | ||
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``` | ||
brew install git | ||
brew install python3 | ||
``` | ||
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* Install virtualenv. | ||
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||
``` | ||
pip install virtualenv | ||
``` | ||
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* Create new environment and activate it. | ||
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``` | ||
virtualenv -p python3.7 venv | ||
source venv/bin/activate | ||
``` | ||
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||
Windows | ||
======= | ||
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* Install python3.7 and git using [Chocolately](<https://chocolatey.org/>) | ||
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||
``` | ||
choco install git | ||
choco install python3 | ||
``` | ||
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* Install virtualenv. | ||
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||
``` | ||
pip install virtualenv | ||
``` | ||
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NOTE: | ||
Currently networkx in PyPI is 2.2. | ||
Update networkx to master version (2.3 dev) | ||
* Create new environment and activate it. | ||
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``` | ||
virtualenv venv | ||
venv\Scripts\activate | ||
``` | ||
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General part | ||
============ | ||
* Into activated environment install networkx library (Currently DEV version, due to special | ||
parts of code that was contributed to networkx and will appear in next release) | ||
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``` | ||
pip install -U git+https://github.com/networkx/networkx.git@master#egg=networkx | ||
``` | ||
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* **stable version will be available through PyPI (The same as DEV for now)** | ||
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``` | ||
pip install CGRTools | ||
``` | ||
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* Install CGRtools library DEV version for features that are not well tested (Currently DEV version and stable version is the same as | ||
bugs fixing is going on) | ||
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``` | ||
pip install -U git+https://github.com/cimm-kzn/CGRtools.git@master#egg=CGRtools | ||
``` | ||
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* Jupyter integration: | ||
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``` | ||
pip install jupyter | ||
jupyter notebook | ||
``` | ||
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* Download tutorial files | ||
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<https://github.com/cimm-kzn/CGRtools/tree/master/tutorial> | ||
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* Open .ipynb file in jupyter browser | ||
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**If you still have questions, please open issue within github.** | ||
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COPYRIGHT | ||
========= | ||
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2014-2019 Ramil Nugmanov <stsouko@live.ru> | ||
2014-2019 Ramil Nugmanov <stsouko@live.ru> main developer | ||
2014-2019 Timur Madzhidov <tmadzhidov@gmail.com> atom ordering algorithm and API discussion | ||
2014-2019 Alexandre Varnek <varnek@unistra.fr> base idea of CGR approach | ||
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CONTRIBUTORS | ||
============ | ||
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* Timur Gimadiev <timur.gimadiev@gmail.com> | ||
* Ravil Mukhametgaleev <sonic-mc@mail.ru> | ||
* Tagir Akhmetshin <tagirshin@gmail.com> | ||
* Adelia Fatykhova <adelik21979@gmail.com> |