Acellera / htmdLinks
HTMD: Programming Environment for Molecular Discovery
☆268Updated 3 months ago
Alternatives and similar repositories for htmd
Users that are interested in htmd are comparing it to the libraries listed below
Sorting:
- MoleculeKit: Your favorite molecule manipulation kit☆227Updated last month
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆322Updated 3 weeks ago
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆187Updated 2 years ago
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆318Updated last year
- Interaction Fingerprints for protein-ligand complexes and more☆443Updated last month
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆360Updated this week
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆294Updated 3 weeks ago
- Python interface of cpptraj☆182Updated 8 months ago
- OFFICIAL: AnteChamber PYthon Parser interfacE☆235Updated 3 months ago
- Experiments with expanded ensembles to explore chemical space☆193Updated 8 months ago
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆270Updated last month
- Tutorials to learn how to work with the RDKit☆298Updated 2 years ago
- the simple alchemistry library☆220Updated last month
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆210Updated last month
- Molecule Validation and Standardization☆175Updated 5 years ago
- Converts an xyz file to an RDKit mol object☆277Updated 8 months ago
- Biomolecular simulation trajectory/data analysis.☆154Updated last week
- A package to identify matched molecular pairs and use them to predict property changes.☆252Updated 4 months ago
- ☆131Updated 6 years ago
- PDBFixer fixes problems in PDB files☆585Updated last week
- A script to run structural alerts using the RDKit and ChEMBL☆147Updated 2 years ago
- Accurately speed up AutoDock Vina☆153Updated last year
- GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2024 supported).☆179Updated last month
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆246Updated 3 months ago
- PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.☆154Updated 7 months ago
- ChEMBL database structure pipelines☆223Updated last month
- C-library for calculating Solvent Accessible Surface Areas☆160Updated 3 months ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆158Updated last month
- Educational materials for, and related to, UC Irvine's Drug Discovery Computing Techniques course (PharmSci 175/275), currently taught by…☆158Updated 6 months ago
- OpenMM plugin to define forces with neural networks☆206Updated 7 months ago