Metadata-Version: 2.1
Name: CompDesc
Version: 1.0.5
Summary: Compute molecular descriptors 1D, 2D and 3D from a SMILES string ligand
Home-page: https://github.com/ABorrel/CompDESC
Author: Alexandre Borrel
Author-email: a.borrel@gmail.com
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Requires-Python: >=3.6
Description-Content-Type: text/markdown
License-File: LICENCE

# Molecular Descriptors
Project built to harmonize Molecular Descriptor computation using Python3.9

> Publish version 1.0 on 11/21/2022

## Dependencies - see note for the latest version tested
Development in python3.9.3
- RDKit (2022.03.4): http://rdkit.org/docs/index.html
- Open Babel 3.0.0 (March 2020): (http://openbabel.org/wiki/Main_Page) (sudo apt install openbabel) 
(additional some function will not work in case of no install)
- OPERA2.7_CL (https://github.com/kmansouri/OPERA/releases), fix the minor error in the install folder add a "/" at the path beginning
- OPERA will install PADEL/CDK in the same folder

## installtion with pip
$pip install -i https://test.pypi.org/simple/ CompDesc



