choderalab / openmoltoolsLinks
An open set of tools for automating tasks relating to small molecules
☆68Updated 4 years ago
Alternatives and similar repositories for openmoltools
Users that are interested in openmoltools are comparing it to the libraries listed below
Sorting:
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆34Updated 2 months ago
- A comprehensive toolkit for predicting free energies☆58Updated last year
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆65Updated last year
- Given an RDKit molecule that does not sanitise, correct it until it does☆43Updated last year
- Simplified and standard interface to a number of cheminformatics toolkits☆88Updated 2 years ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆81Updated 2 weeks ago
- An application for configuring and running simulations with OpenMM☆76Updated 2 months ago
- A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.☆46Updated 7 months ago
- Sire Molecular Simulations Framework☆96Updated 2 years ago
- Weighted Ensemble simulation framework in Python☆59Updated this week
- Analysis of non-covalent interactions in MD trajectories☆65Updated last year
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆67Updated 4 years ago
- OpenMM plugin to interface with PLUMED☆73Updated this week
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆46Updated 4 years ago
- Physical validation of molecular simulations☆57Updated 2 weeks ago
- Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data☆62Updated 3 years ago
- ☆91Updated 3 years ago
- LOOS: a lightweight object-oriented structure analysis library☆127Updated 2 months ago
- Experimental small molecule hydration free energy dataset☆30Updated 3 years ago
- Enable cheminformatics and quantum chemistry☆77Updated 2 years ago
- ☆44Updated 3 years ago
- A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …☆117Updated 7 years ago
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆34Updated 5 years ago
- pKa estimates for proteins using an ensemble approach☆29Updated 6 months ago
- ☆24Updated 5 years ago
- PyRod - Tracing water molecules in molecular dynamics simulations☆55Updated 2 months ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆34Updated 7 months ago
- Challenge inputs, details, and results for the SAMPL6 series of challenges☆54Updated 3 years ago
- Modeling molecular ensembles with scalable data structures and parallel computing☆36Updated this week
- RDKit Tools for the IPython Notebook☆46Updated 7 years ago