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☆42Updated last year
- Repository for Chemical Perception Sampling Tools☆21Updated last year
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆40Updated 2 years ago
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆33Updated 5 years ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆38Updated 2 months ago
- Package for consistent reporting of relative free energy results☆40Updated this week
- Fragment molecules for quantum mechanics torsion scans☆48Updated this week
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Updated last year
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 5 years ago
- fast functionalisation of molecules☆37Updated 4 years ago
- Create molecular hashes☆27Updated 6 years ago
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆25Updated 6 months ago
- ☆13Updated 6 years ago
- Chemical Structure Handling for Pandas DataFrames☆33Updated 2 years ago
- Experimental small molecule hydration free energy dataset☆30Updated 3 years ago
- Calculation of water/solvent partition coefficients with Gromacs.☆28Updated last year
- A Python toolbox to work with molecular similarity☆43Updated 3 months ago
- ☆44Updated 3 years ago
- Comparison benchmarks between public force fields and Open Force Field Initiative force fields☆10Updated 3 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated 5 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- An automated framework for generating optimized partial charges for molecules☆39Updated last month
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆55Updated last year
- Standalone charge assignment from Espaloma framework.☆45Updated 2 months ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆31Updated last year
- ☆31Updated 2 years ago
- Advanced toolkit for binding free energy calculations☆33Updated 3 months ago
- GaudiMM: A modular optimization platform for molecular design☆32Updated last year