openkinome / kinomlLinks
Structure-informed machine learning for kinase modeling
☆57Updated this week
Alternatives and similar repositories for kinoml
Users that are interested in kinoml are comparing it to the libraries listed below
Sorting:
- Python for chemoinformatics☆51Updated 6 years ago
- Kinase-focused fragment library☆65Updated last month
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 4 years ago
- pythonic interface to virtual screening software☆89Updated 2 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆34Updated last year
- Updated version of Silicos-it's shape-based alignment tool☆43Updated last year
- ☆93Updated 6 months ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆42Updated last year
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- ☆76Updated 2 years ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆44Updated 2 years ago
- Open-source tool for synthons-based library design.☆81Updated 7 months ago
- A python toolkit for analysing membrane protein-lipid interactions.☆64Updated 2 years ago
- PyRod - Tracing water molecules in molecular dynamics simulations☆47Updated 4 years ago
- ☆46Updated 4 years ago
- A knowledge-based method for determining small molecule binding "hotspots".☆37Updated last year
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆63Updated 2 years ago
- Everything to do with the Mur Ligase Project☆28Updated 5 months ago
- Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data☆61Updated 3 years ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆49Updated 4 years ago
- ☆55Updated 3 months ago
- 3D pharmacophore signatures and fingerprints☆107Updated 3 months ago
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆90Updated 2 years ago
- ☆91Updated 3 years ago
- RF-Score-VS binary☆31Updated 6 years ago
- A collection of cheminformatics scripts that use rdkit☆66Updated 3 years ago
- Chemical Structure Handling for Pandas DataFrames☆33Updated 2 years ago
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆60Updated 2 weeks ago
- Contact map analysis for biomolecules; based on MDTraj☆46Updated 8 months ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago