jensengroup / mbh_catalyst_gaLinks
Catalyst design for the Morita−Baylis−Hillman Reaction using a graph-based genetic algorithm
☆10Updated last year
Alternatives and similar repositories for mbh_catalyst_ga
Users that are interested in mbh_catalyst_ga are comparing it to the libraries listed below
Sorting:
- ☆29Updated last year
- Quick and dirty protonation☆16Updated 3 years ago
- Standalone charge assignment from Espaloma framework.☆40Updated last year
- ☆24Updated last month
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated last month
- ☆13Updated 2 years ago
- ☆37Updated last year
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆35Updated last week
- ☆32Updated last year
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated last week
- Synthesis generative model☆47Updated 3 months ago
- ☆65Updated 2 weeks ago
- Algorithms for various Network Layouts and Tooling for planning FE Calculations☆19Updated this week
- ☆34Updated last year
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 2 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆69Updated 2 months ago
- MDANCE is a flexible n-ary clustering package for all applications.☆69Updated 3 weeks ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆33Updated last year
- Machine Learning model for molecular micro-pKa prediction☆43Updated 10 months ago
- Molecular Library Toolbox☆59Updated last week
- ☆27Updated last year
- AIMNet-NSE model☆45Updated last year
- This package contains tools for setting up hybrid-topology FE calculations☆29Updated last month
- Mordred port in cpp☆49Updated 5 months ago
- Package for consistent reporting of relative free energy results☆39Updated last month
- Enable cheminformatics and quantum chemistry☆75Updated last year
- A package for all physics based/related models☆53Updated 10 months ago
- Repository for the 2024 OpenFE industry benchmark efforts☆22Updated last month
- ☆29Updated last week