JacksonBurns / fastsolvLinks
fastsolv python package, website, and paper code
☆38Updated 5 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.☆46Updated 3 months ago
- Machine Learning model for molecular micro-pKa prediction☆49Updated last year
- ☆27Updated 6 months ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆45Updated 3 weeks ago
- An automated framework for generating optimized partial charges for molecules☆39Updated 3 weeks ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆26Updated last year
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆58Updated this week
- Mordred port in cpp☆53Updated 11 months ago
- Quick and dirty protonation☆18Updated 3 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 2 months ago
- ☆31Updated 2 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated 6 months ago
- ☆37Updated last year
- Fast Molecular Property Prediction with mordredcommunity☆56Updated last month
- COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3☆42Updated 2 months ago
- Catalyst design for the Morita−Baylis−Hillman Reaction using a graph-based genetic algorithm☆10Updated last year
- ☆62Updated 7 months ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆43Updated last year
- Package for consistent reporting of relative free energy results☆41Updated last week
- Synthesis generative model☆48Updated 9 months ago
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆51Updated last month
- AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations☆63Updated 3 weeks ago
- Molecular Library Toolbox☆63Updated this week
- Python-based GUI to collect Feedback of Chemist in Molecules☆53Updated last year
- easyPARM is a computational tool developed to simplify the derivation of force field parameters for metal-containing molecular systems an…☆31Updated last week
- A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing☆22Updated last year
- ☆35Updated last year
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆72Updated last week
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated last week