PatWalters / metk
Model Evaluation Toolkit
☆25Updated 5 years ago
Related projects: ⓘ
- ☆41Updated 2 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆36Updated 5 months ago
- Yet another ML method comparison☆17Updated last year
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆33Updated 2 years ago
- ☆44Updated 3 years ago
- Implementation grünif.ai: Interactive multi-parameter optimization of molecules in a continuous vector space☆29Updated last year
- Contains relevant project files to publicly available tautomer database "Tautobase"☆14Updated last year
- A validating SMILES parser, with support for incomplete SMILES☆22Updated 2 years ago
- Updated version of Silicos-it's shape-based alignment tool☆39Updated 5 months ago
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆39Updated 2 years ago
- Code to analyze SAR datasets for Nonadditivity☆18Updated 3 years ago
- ☆21Updated 3 years ago
- RF-Score-VS binary☆28Updated 5 years ago
- ☆12Updated 9 months ago
- Materials from the (virtual) 2020 RDKit UGM☆51Updated 3 years ago
- chemalot: a command-line cheminformatics open-source package☆37Updated last year
- ☆19Updated this week
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆54Updated 2 years ago
- 2018 RDKit UGM☆14Updated 5 years ago
- Create molecular hashes☆26Updated 5 years ago
- Protein-Ligand Interaction Fingerprints☆19Updated 3 years ago
- Collection of Python scripts to setup and run simulations with OpenMM☆14Updated 4 years ago
- Challenge inputs, details, and results for the SAMPL6 series of challenges☆52Updated 2 years ago
- ☆17Updated 7 months ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆22Updated 11 months ago
- Experimental small molecule hydration free energy dataset☆30Updated 2 years ago
- Molecular Property Prediction using GP with a SOAP kernel☆20Updated 3 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆30Updated 11 months ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆43Updated last year
- ☆22Updated 3 years ago