MobleyLab / off-ffcompare
Compare molecular structures after energy minimization in various force fields.
☆9Updated 4 years ago
Alternatives and similar repositories for off-ffcompare:
Users that are interested in off-ffcompare are comparing it to the libraries listed below
- Model Evaluation Toolkit☆26Updated 5 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆37Updated 10 months ago
- Python script that creates 2D protein-ligand interaction images☆14Updated 6 years ago
- A repo for analysis of ensembles of protein-ligand complexes☆29Updated last month
- Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems☆19Updated 3 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 2 years ago
- ☆13Updated last year
- ☆10Updated 6 years ago
- Materials from the (virtual) 2021 RDKit UGM☆38Updated 3 years ago
- Modeling Tanimoto distributions for RDKit☆17Updated 5 years ago
- Collection of Python scripts to setup and run simulations with OpenMM☆15Updated 4 years ago
- Tool for mining structure-property relationships from chemical datasets☆16Updated 4 months ago
- ☆43Updated 3 years ago
- ☆8Updated 6 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- ☆15Updated 5 years ago
- Create molecular hashes☆27Updated 5 years ago
- GaudiMM: A modular optimization platform for molecular design☆32Updated 9 months ago
- Scripts to do docking, single virtual screening, and etc.☆18Updated last year
- Software for automated processing of alchemical free energy calculations☆10Updated 2 years ago
- Contains relevant project files to publicly available tautomer database "Tautobase"☆17Updated 2 years ago
- Stable version of MCCE.☆10Updated 5 months ago
- Tautomer ratios in solution☆25Updated 3 years ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆11Updated 4 years ago
- Protein-Ligand Interaction Fingerprints☆19Updated 4 years ago
- ChEMBL Similarity Search☆17Updated 4 years ago
- protein docking using a density-based descriptor for atoms charge and dynamics☆14Updated 2 years ago
- A lightweight visualization tool for molecules and their properties☆14Updated 7 years ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- faster docking☆19Updated 3 years ago