openforcefield / cmilesLinks
Generate canonical molecule identifiers for quantum chemistry database
☆23Updated 4 years ago
Alternatives and similar repositories for cmiles
Users that are interested in cmiles are comparing it to the libraries listed below
Sorting:
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Calculation of water/solvent partition coefficients with Gromacs.☆28Updated last year
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- Repository for Chemical Perception Sampling Tools☆21Updated last year
- Advanced toolkit for binding free energy calculations☆33Updated last month
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 5 years ago
- Chemical Structure Handling for Pandas DataFrames☆33Updated 2 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆25Updated 4 months ago
- Fragment molecules for quantum mechanics torsion scans☆45Updated 2 weeks ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆38Updated last month
- McDock: Simple Monte Carlo docking algorithm in C++☆10Updated 8 years ago
- ☆44Updated 3 years ago
- ☆13Updated 6 years ago
- Experimental small molecule hydration free energy dataset☆30Updated 3 years ago
- Package for consistent reporting of relative free energy results☆40Updated this week
- Yet another ML method comparison☆16Updated 2 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated 3 months ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Updated 10 months ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 4 years ago
- Standalone charge assignment from Espaloma framework.☆41Updated 2 weeks ago
- Solvation Structure and Thermodynamic Mapping☆40Updated last year
- An automated framework for generating optimized partial charges for molecules☆39Updated 2 weeks ago
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆33Updated 5 years ago
- Tautomer ratios in solution☆26Updated 4 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆33Updated 4 months ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 5 years ago
- Create molecular hashes☆27Updated 6 years ago
- Updated version of Silicos-it's shape-based alignment tool☆43Updated last month
- ☆20Updated 2 years ago