biotite-dev / hydrideLinks
Adding hydrogens to molecular models
☆48Updated last week
Alternatives and similar repositories for hydride
Users that are interested in hydride are comparing it to the libraries listed below
Sorting:
- ☆70Updated last year
- Force Fields☆65Updated 8 months ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆77Updated this week
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆58Updated last month
- ☆44Updated 3 years ago
- ☆39Updated last year
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆43Updated 2 weeks ago
- ☆34Updated 11 months ago
- Software for the prediction of DEER and PRE data from conformational ensembles.☆12Updated 5 months ago
- mdml: Deep Learning for Molecular Simulations☆47Updated 4 months ago
- Standalone charge assignment from Espaloma framework.☆40Updated last year
- Calculation of interatomic interactions in molecular structures☆108Updated last year
- ☆64Updated 5 months ago
- The public versio☆65Updated 2 years ago
- Fast, accurate, and deterministic protein side-chain packing☆36Updated 7 months ago
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆89Updated 8 months ago
- 📐 Symmetry-corrected RMSD in Python☆105Updated 3 weeks ago
- The official repository of Uni-pKa☆79Updated 6 months ago
- ☆56Updated 2 years ago
- DiAMoNDBack: Diffusion-denoising Autoregressive Model for Non-Deterministic Backmapping of Cα Protein Traces☆19Updated 4 months ago
- Package for consistent reporting of relative free energy results☆39Updated last week
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆84Updated 2 months ago
- Random Acceleration Molecular Dynamics in GROMACS☆39Updated last year
- ☆30Updated 2 years ago
- pythonic interface to virtual screening software☆90Updated last month
- ☆72Updated this week
- Tutorials for non-Markovian dynamic models (qMSM and IGME) to study protein dynamics.☆25Updated last year
- A set of python tools to deal with PDB chemical components definitions for small molecules, taken from the wwPDB Chemical Component Dicti…☆68Updated last month
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆91Updated 2 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year