RPirie96 / RGMolSALinks
☆34Updated last year
Alternatives and similar repositories for RGMolSA
Users that are interested in RGMolSA are comparing it to the libraries listed below
Sorting:
- Computational Chemistry Workflows☆53Updated 2 years ago
- Materials from the 2023 RDKit UGM☆34Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- Updated version of Silicos-it's shape-based alignment tool☆41Updated last year
- Mordred port in cpp☆49Updated 3 months ago
- ☆45Updated 4 years ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆36Updated 3 weeks ago
- Machine Learning model for molecular micro-pKa prediction☆41Updated 8 months ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆39Updated 3 weeks ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated last week
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆44Updated 3 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆25Updated 3 weeks ago
- ☆28Updated last month
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆50Updated 2 months ago
- ☆54Updated 3 months ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- An open library to work with pharmacophores.☆45Updated last year
- ☆28Updated last year
- Fully automated docking pipeline (can be run in distributed environments)☆44Updated last week
- ☆47Updated last month
- ☆28Updated last year
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆25Updated 6 months ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Updated 2 years ago
- ☆25Updated last year
- An implementation of the Solubility Forecast Index (SFI)☆21Updated 2 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 4 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year