A curated list of online chemical engineering education resources
All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
A collection of molecular optimisers and property calculators for use with stk.
MASSIVEChem is a pip-installable package centred around mass spectrometry
SMILE to Descriptors and Fingerprint Generators
Wiswesser Line Notation Project
Statistical and deep learing regressor models for predicting the magnetic moments of intermetallic compounds
A one stop destination of open source tools in Computer Aided Drug Design (CADD)
A script that convert Gaussian 16 log file to molden format xyz file
This repository contains rantom but useful scripts for all purposes analysis.
AffiniPy: Automated Molecular Docking and Scoring Pipeline Prototype. End-to-end virtual screening in Python integrating RDKit, Dimorphite-DL, Meeko, pdb2pqr, AutoDock Vina, and MDAnalysis for protein–ligand docking, descriptor profiling, and composite affinity scoring. Reproducible. Parallelized. Plug-and-play.
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