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:
- Quick and dirty protonation☆18Updated 3 years ago
- ☆31Updated 2 years ago
- Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geomet…☆23Updated last month
- Repository for the 2024 OpenFE industry benchmark efforts☆26Updated 2 months ago
- ☆25Updated 5 months ago
- Standalone charge assignment from Espaloma framework.☆45Updated 2 months ago
- Fast Molecular Property Prediction with mordredcommunity☆56Updated last week
- fastsolv python package, website, and paper code☆38Updated 3 months ago
- ☆38Updated 2 years ago
- ☆65Updated 4 months ago
- ☆35Updated last year
- Molecular Library Toolbox☆62Updated last week
- Mordred port in cpp☆50Updated 9 months ago
- ☆44Updated 3 years ago
- Synthetic Bayesian Classification☆47Updated 4 years ago
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆31Updated 2 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆75Updated 6 months ago
- COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3☆42Updated 3 weeks ago
- Machine Learning model for molecular micro-pKa prediction☆47Updated last year
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated 3 weeks ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Updated last year
- Converts clipboard content to smiles and much more☆64Updated last year
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆40Updated 2 years ago
- ☆33Updated last year
- ☆29Updated 2 years ago
- A fragment-based molecular assembly toolkit☆43Updated 2 weeks ago
- ☆13Updated 5 months ago
- ☆13Updated 2 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated 5 months ago
- python API for rowan☆14Updated last week