cheminformatics-and-compchem

There are 1 repository under cheminformatics-and-compchem topic.

kevingreenman / awesome-chemical-engineering-education
A curated list of online chemical engineering education resources
awesome awesome-list chemical-engineering cheminformatics cheminformatics-and-compchem chemistry education python-chemistry
103
JelfsMaterialsGroup / stko
A collection of molecular optimisers and property calculators for use with stk.
cheminformatics cheminformatics-and-compchem chemistry computational-chemistry material-design molecular-modeling molecular-structures structure-optimization
Language:Python 21
DockM8
DrugBud-Suite / DockM8
All in one Structure-Based Vitual Screening workflow based on the concept of consensus docking.
cheminformatics cheminformatics-and-compchem compchem computational-chemistry docking drug-design drug-discovery molecular-docking molecular-modeling protein-ligand-interactions sbvs virtual-screening
Language:Jupyter Notebook 7
cpayal / caddtools
A one stop destination of open source tools in Computer Aided Drug Design (CADD)
cheminformatics-and-compchem enhanced-sampling machine-learning molecular-dynamics qsar-models
Language:JavaScript 0
Mblakey / wiswesser
Wiswesser Line Notation Project
cheminformatics cheminformatics-and-compchem chemistry notation smiles smiles-strings
Language:C++ 0
santuchal / molecule_descriptors_and_fingerprint
SMILE to Descriptors and Fingerprint Generators
cheminfo cheminformatics cheminformatics-and-compchem cli-app molecular-descriptors rdkit rdkit-chem
Language:Python 0