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:
- Repository for Chemical Perception Sampling Tools☆21Updated 11 months ago
- Package for consistent reporting of relative free energy results☆39Updated last month
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆37Updated 2 months ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 5 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- ☆13Updated 6 years ago
- Experimental small molecule hydration free energy dataset☆30Updated 3 years ago
- Create molecular hashes☆27Updated 6 years ago
- fast functionalisation of molecules☆37Updated 3 years ago
- Calculation of water/solvent partition coefficients with Gromacs.☆28Updated 9 months ago
- Fragment molecules for quantum mechanics torsion scans☆45Updated 2 weeks ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆24Updated 2 months ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆27Updated 8 months ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated last month
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆35Updated last week
- Compare optimized geometries and energies from various force fields with respect to a QM reference.☆13Updated 4 years ago
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆29Updated 10 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated this week
- Set up relative free energy calculations using a common scaffold☆24Updated 3 months ago
- ☆44Updated 3 years ago
- Advanced toolkit for binding free energy calculations☆33Updated last month
- Standalone charge assignment from Espaloma framework.☆40Updated last year
- Chemical Structure Handling for Pandas DataFrames☆33Updated 2 years ago
- ☆29Updated last year
- Dihedral scanner with wavefront propagation☆34Updated 3 months ago
- An automated framework for generating optimized partial charges for molecules☆38Updated 2 weeks ago
- McDock: Simple Monte Carlo docking algorithm in C++☆10Updated 8 years ago