molecular-screening

Here are 4 public repositories matching this topic...

MolarVerse / ThermoScreening

Thermochemistry and molecular screening workflows for DFTB+, xTB, and quantum-chemistry outputs.

python computational-chemistry quantum-chemistry thermochemistry dftbplus high-throughput-screening free-energy-calculations xtb molecular-screening conformer-generation redox-chemistry reaction-kinetics pka-calculation

Updated Jul 24, 2026
Python

devcavin / protein-binding

Star

A protein binding and molecular screening platform

react javascript typescript nextjs protein-structure molecular-simulation drug-discovery moleculer molecular-modeling molecular-screening smart-protein-binding

Updated Dec 16, 2025
TypeScript

Adam-maz / Fingerprints-based_tool_for_small_drug_screening

Star

Here I provide small drug screening toolkit based on RandomForrestClassifier

machine-learning ipython-notebook fingerprints binary-classification chembl random-forest-classifier medicinal-chemistry molecular-screening ligand-based-drug-design

Updated Mar 26, 2025
Jupyter Notebook

Automated, queue-driven screening of candidate molecules for electrically pumped organic lasers: optimises S0/S1/T1 and both ionic states with Gaussian 16, collects their vertical absorptions and the S1 excited-state absorption with Multiwfn, and renders one combined spectrum per molecule.

python computational-chemistry gaussian16 multiwfn photophysics molecular-screening excited-state-absorption organic-laser

Updated Sep 11, 2026
Python

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