View source for ZINC22:Fine Tranching with RDKit using Heavy Atom Count and LogP

Written by Jennifer Young on April 14, 2020. Updated by Khanh Tang on March 14, 2022

=Introduction https://github.com/docking-org/ZINC21-Tools=
These scripts perform fine tranching with RDKit to compute the heavy atom count and logP for each molecule and put it in a bucket of the form HxxPyyy for positive valued logp (i.e. 0 < logp) and HxxMyyy for negative valued logp (i.e. logp < 0).  

See github repo https://github.com/docking-org/ZINC21-Tools

=How to run=

==(If you are using our cluster) Source conda environment for RDKit==
If you are using our cluster, there is already a conda environment with RDKit available and you just need to source it using the following command.  You need to use bash.
     bash 

    source /mnt/nfs/home/devtest/anaconda3/bin/activate my-rdkit-env

==If you need to create a conda environment, follow the instructions at https://rdkit.org/docs/Install.html==
Read the section : How to install RDKit with Conda.  Once you do 
    conda activate my-rdkit-env

    conda install -c conda-forge tqdm

You are ready to run the Python script.

==Run Python script with the desired arguments==
The input smiles file should have the following 2 columns
*smiles
*ID
    python rdkit_hlogp_batch_mp_2.py <smiles>

The output file will be a file with the name <smiles_file>_hlogp and will have the following 3 columns
* original smiles
* original ID
* HxxPyyy HxxMyyy
[[ Category:ZINC22 ]]