OpenADMET / openadmet-modelsLinks
Machine learning workflows for the OpenADMET project
☆34Updated last week
Alternatives and similar repositories for openadmet-models
Users that are interested in openadmet-models are comparing it to the libraries listed below
Sorting:
- ☆67Updated 8 months ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆45Updated 2 years ago
- ☆31Updated 2 years ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆57Updated this week
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆45Updated this week
- A set of python tools to deal with PDB chemical components definitions for small molecules, taken from the wwPDB Chemical Component Dicti…☆74Updated 2 months ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆42Updated last year
- ☆76Updated 3 weeks ago
- Fully automated docking pipeline (can be run in distributed environments)☆53Updated last week
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆44Updated 3 months ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆50Updated 2 months ago
- Updated version of Silicos-it's shape-based alignment tool☆46Updated 3 months ago
- Molecular Library Toolbox☆62Updated this week
- faster docking☆19Updated 4 years ago
- Calculation of interatomic interactions in molecular structures☆117Updated last year
- ☆38Updated 2 years ago
- ☆44Updated 3 years ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆81Updated this week
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆39Updated 2 months ago
- A comprehensive toolkit for predicting free energies☆58Updated last year
- Subpocket-based fingerprint for kinase pocket comparison☆33Updated 2 years ago
- Toolkit for large scale ADMET modelling☆21Updated 3 weeks ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 4 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆34Updated 6 months ago
- Advanced toolkit for binding free energy calculations☆33Updated 4 months ago
- Analysis of non-covalent interactions in MD trajectories☆65Updated last year
- Package for consistent reporting of relative free energy results☆40Updated this week
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆91Updated last month
- ☆28Updated 8 months ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆38Updated 2 months ago