JacksonBurns / fastsolvLinks
fastsolv python package, website, and paper code
☆38Updated 2 months ago
Alternatives and similar repositories for fastsolv
Users that are interested in fastsolv are comparing it to the libraries listed below
Sorting:
- Standalone charge assignment from Espaloma framework.☆43Updated last month
- An automated framework for generating optimized partial charges for molecules☆39Updated last month
- ☆25Updated 4 months ago
- Mordred port in cpp☆50Updated 8 months ago
- Machine Learning model for molecular micro-pKa prediction☆46Updated last year
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated 4 months ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆25Updated 11 months ago
- ☆31Updated 2 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Updated 11 months ago
- Package for consistent reporting of relative free energy results☆40Updated last week
- Store your chemical data in a single file!☆12Updated 6 months 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 2 weeks ago
- Quick and dirty protonation☆17Updated 3 years ago
- Fast Molecular Property Prediction with mordredcommunity☆55Updated last month
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆55Updated 3 weeks ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated 2 months ago
- ☆32Updated last year
- Synthesis generative model☆48Updated 6 months ago
- OpenFF NAGL☆19Updated last week
- This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…☆32Updated 5 months ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆45Updated last month
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated 3 months ago
- ☆35Updated last year
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆30Updated 3 years ago
- ☆30Updated last week
- Catalyst design for the Morita−Baylis−Hillman Reaction using a graph-based genetic algorithm☆10Updated last year
- A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing☆22Updated last year
- ☆43Updated last month
- COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3☆42Updated 3 weeks ago