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
Open-source CYP3A4 drug interaction prediction system for research and educational purposes. (MIT License)
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.
Optimize transition state structure down imaginary frequency in the style of IRC but without the total reaction coordinate, this will only run opt on the structure moving along the imaginary frequency
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