PatWalters / metkLinks
Model Evaluation Toolkit
☆27Updated 6 years ago
Alternatives and similar repositories for metk
Users that are interested in metk are comparing it to the libraries listed below
Sorting:
- ☆44Updated 3 years ago
- Yet another ML method comparison☆16Updated 2 years ago
- faster docking☆19Updated 4 years ago
- ☆21Updated 5 years ago
- Updated version of Silicos-it's shape-based alignment tool☆43Updated last month
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆34Updated last week
- ☆47Updated 5 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆42Updated last year
- RF-Score-VS binary☆31Updated 7 years ago
- Contains relevant project files to publicly available tautomer database "Tautobase"☆19Updated 3 years ago
- Implementation grünif.ai: Interactive multi-parameter optimization of molecules in a continuous vector space☆30Updated 2 years ago
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆60Updated 3 years ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 5 years ago
- ☆13Updated 4 months ago
- chemalot: a command-line cheminformatics open-source package☆38Updated 2 years ago
- Kinase-focused fragment library☆67Updated this week
- Molecular MHFP fingerprints for cheminformatics applications☆95Updated 2 years ago
- Open-source tool for synthons-based library design.☆83Updated 10 months ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Updated 4 years ago
- ☆77Updated 2 years ago
- A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.☆46Updated 5 months ago
- A knowledge-based method for determining small molecule binding "hotspots".☆37Updated last year
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Updated 11 months ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆45Updated 2 years ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆79Updated last week
- A repo for analysis of ensembles of protein-ligand complexes☆30Updated 9 months ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆43Updated last year
- Alchemical mutation scoring map☆39Updated 3 years ago
- Dynamic pharmacophore modeling of molecular interactions☆36Updated last year
- ☆17Updated last year