coleygroup / ML4MolEng
Materials for the course Machine Learning for Molecular Engineering (3/7/10/20.C01/C51)
☆13Updated 6 months ago
Related projects ⓘ
Alternatives and complementary repositories for ML4MolEng
- The official repository of Uni-pKa☆35Updated 3 months ago
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆51Updated 6 months ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆61Updated last year
- ☆35Updated last year
- Given an RDKit molecule that does not sanitise, correct it until it does☆36Updated 7 months ago
- ☆29Updated last year
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆27Updated 4 years ago
- ☆64Updated 10 months ago
- Chemical Structure Handling for Pandas DataFrames☆32Updated last year
- Molecular Library Toolbox☆48Updated 3 weeks ago
- Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature☆43Updated last week
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆31Updated this week
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆28Updated last month
- MDANCE is a flexible n-ary clustering package for all applications.☆43Updated 3 weeks ago
- a curated list of resources for everyone interested in learning about digital chemistry☆19Updated last month
- A graph-based workflow manager for computational chemistry pipelines☆40Updated 3 weeks ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆27Updated 9 months ago
- A Machine Learned Molecular Mechanics Force Field with integration into GROMACS and OpenMM☆33Updated this week
- Quick and dirty protonation☆16Updated 2 years ago
- Enable cheminformatics and quantum chemistry☆72Updated 10 months ago
- ☆12Updated last year
- ☆25Updated last year
- ☆33Updated 8 months ago
- Store your chemical data in a single file!☆12Updated 6 months ago
- ☆10Updated 4 years ago
- ☆37Updated 2 weeks ago
- Collection of interaction and molecule parameters for the Martini3 force-field☆11Updated last year
- A collections of scripts for working molecular dynamics simulations☆40Updated 5 months ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆55Updated 9 months ago
- ☆15Updated 2 years ago