👋 Hi, I’m @jubilantsundar
I’m interested in writing simple compchem utility scripts that help in day-to-day compchem work.
Feel free to download and use the scripts.
Reach me at [email protected] for questions.

List of standalone scripts and their uses

confGenRDkit.py = generates conformations for given molecule using RDKit
psikitOptimize.py = QM-level geometry optimization using Psi4.
simSearch.py = Performs similarity search for given list of molecules against a given chemical database. Reports Tanimoto scores.
substrSearch.py = Performs substructure search for a given list molecules against a given chemical database.
File conversion tools
- sdf2csv.py = Converts the given 'sdf' file to 'csv' format using RDKit's PandasTools.
- csv2sdf.py = Converts the given 'sdf' file to 'csv' format using RDKit's PandasTools.
- sdf2smi.py = Converts the given 'sdf' file to much smaller 'smi' format using RDKit's PandasTools.

jubilantsundar's Projects

analog-series

Scripts for breaking down a collection of molecules into analog series, getting R group tables and performing virtual screening. Off-memory and parallel computing approaches are implemented.

computational-chemistry

Config files for my GitHub profile.

poetry-collab

git demonstration repo for collaboration

protocolgromacs

Automatic gromacs protocol from preparation to production with ligand parametrization through

rdkit

The official sources for the RDKit library

rdkit-scripts

rdkit scripts making life easier

rnacavityminer

Classifiers to Mine For Ligandable Binding Cavity in RNA

singlecellseq

Batch effects and the effective design of single-cell gene expression studies

stk

A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.