Compute molecular descriptors 1D, 2D and 3D from a SMILES string ligand
Project description
Molecular Descriptors
Project built to harmonize Molecular Descriptor computation using Python3.9
Published version 1.0 on 11/21/2022 Current version 1.05 - worked with python 3.12
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
- command line to install OPERA: $sudo ./OPERA2.6_XXX_mcr.install -mode silent -agreeToLicense yes
- OPERA will install PADEL/CDK in the same folder
installtion with pip
$pip install -i https://test.pypi.org/simple/ CompDesc
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