Skip to content

Commit

Permalink
readme (#11)
Browse files Browse the repository at this point in the history
* readme
  • Loading branch information
TimurGimadiev authored and Ramil Nugmanov committed Mar 20, 2019
1 parent 0e60f09 commit 624d94c
Showing 1 changed file with 111 additions and 10 deletions.
121 changes: 111 additions & 10 deletions README.md
Original file line number Diff line number Diff line change
@@ -1,33 +1,134 @@
CGRTools
=========
CGR based reactions manipulations.
========
Tools for processing of reactions based on Condensed Graph of Reaction (CGR) approach.

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.

INSTALL
=======

Current DEV version:
Linux Debian based
==================

pip install -U git+https://github.com/cimm-kzn/CGRtools.git@master#egg=CGRtools
* Install python3.7 and git

or stable
```
sudo apt install python3.7 python3.7-dev git python3-virtualenv
```

* Install virtualenv.

pip install CGRTools
```
sudo apt install virtualenv
```

* Create new environment and activate it.

```
virtualenv -p python3.7 venv
source venv/bin/activate
```

Mac
===
* Install python3.7 and git using [brew](<https://brew.sh>)

```
brew install git
brew install python3
```

* Install virtualenv.

```
pip install virtualenv
```

* Create new environment and activate it.

```
virtualenv -p python3.7 venv
source venv/bin/activate
```

Windows
=======

* Install python3.7 and git using [Chocolately](<https://chocolatey.org/>)

```
choco install git
choco install python3
```

* Install virtualenv.

```
pip install virtualenv
```

NOTE:
Currently networkx in PyPI is 2.2.
Update networkx to master version (2.3 dev)
* Create new environment and activate it.

```
virtualenv venv
venv\Scripts\activate
```

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)

```
pip install -U git+https://github.com/networkx/networkx.git@master#egg=networkx
```

* **stable version will be available through PyPI (The same as DEV for now)**

```
pip install CGRTools
```

* 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)

```
pip install -U git+https://github.com/cimm-kzn/CGRtools.git@master#egg=CGRtools
```

* Jupyter integration:

```
pip install jupyter
jupyter notebook
```

* Download tutorial files

<https://github.com/cimm-kzn/CGRtools/tree/master/tutorial>

* Open .ipynb file in jupyter browser


**If you still have questions, please open issue within github.**

COPYRIGHT
=========

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

CONTRIBUTORS
============

* Timur Gimadiev <timur.gimadiev@gmail.com>
* Ravil Mukhametgaleev <sonic-mc@mail.ru>
* Tagir Akhmetshin <tagirshin@gmail.com>
* Adelia Fatykhova <adelik21979@gmail.com>

0 comments on commit 624d94c

Please sign in to comment.