coleygroup / ML4MolEng
Materials for the course Machine Learning for Molecular Engineering (3/7/10/20.C01/C51)
☆15Updated 9 months ago
Alternatives and similar repositories for ML4MolEng:
Users that are interested in ML4MolEng are comparing it to the libraries listed below
- Molecular Library Toolbox☆56Updated 3 months ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆64Updated last year
- The official repository of Uni-pKa☆43Updated last month
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆33Updated this week
- ☆29Updated last year
- ☆64Updated last year
- a curated list of resources for everyone interested in learning about digital chemistry☆22Updated 3 months ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆28Updated last year
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆33Updated last year
- ☆39Updated last year
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆30Updated this week
- utilities for calculating bond dissociation energies☆33Updated 2 years ago
- ☆42Updated last month
- 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 8 months ago
- Enable cheminformatics and quantum chemistry☆72Updated last year
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆50Updated 2 months ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆36Updated 9 months ago
- ☆51Updated last year
- ☆25Updated last year
- ☆35Updated last year
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆35Updated 3 years ago
- MDANCE is a flexible n-ary clustering package for all applications.☆43Updated last month
- We provide a set of scripts to calculate native contacts from a MD. Native contacts are determined according to the overlap and rCSU appr…☆15Updated 6 months ago
- rule-based virtual polymer library generator☆27Updated last week
- A graph-based workflow manager for computational chemistry pipelines☆42Updated 3 months ago
- Chemistry-related Python utilities used in the RXN universe☆24Updated 6 months ago
- The graph-convolutional neural network for pka prediction☆72Updated last year
- Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆48Updated last week
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆41Updated this week
- OpenMM plugin to interface with PLUMED☆60Updated 2 months ago