sebotic / cdk_pywrapperLinks
A Python wrapper for the Chemistry Development Kit (CDK)
☆38Updated 3 months ago
Alternatives and similar repositories for cdk_pywrapper
Users that are interested in cdk_pywrapper are comparing it to the libraries listed below
Sorting:
- CheTo - Chemical Topic Modeling☆32Updated 4 years ago
- ☆33Updated 11 months ago
- ☆32Updated 7 months ago
- Structure-informed machine learning for kinase modeling☆58Updated last week
- A high level cheminformatics package for the Scientific Python stack, built on RDKit.☆65Updated 5 years ago
- Materials from the 2016 RDKit UGM☆41Updated 8 years ago
- Containerised components for cheminformatics and computational chemistry☆36Updated 2 years ago
- ☆28Updated 3 years ago
- Molecular standardisation tool☆77Updated 5 years ago
- Predicting molecular fingerprint from electron−ionization mass spectrum with deep neural networks☆36Updated last year
- ☆45Updated 3 years ago
- Python for chemoinformatics☆52Updated 6 years ago
- In silico chemical library engine for high-accuracy chemical property prediction☆62Updated 7 months ago
- A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.☆46Updated 6 months ago
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year
- Subpocket-based fingerprint for kinase pocket comparison☆33Updated 2 years ago
- Tool for mining structure-property relationships from chemical datasets☆16Updated last month
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆45Updated 2 years ago
- Challenge inputs, details, and results for the SAMPL6 series of challenges☆54Updated 3 years ago
- Introduction to Applied Mathematics and Informatics in Drug Discovery (AMIDD)☆32Updated this week
- A lightweight visualization tool for molecules and their properties☆15Updated 8 years ago
- A repo for analysis of ensembles of protein-ligand complexes☆30Updated 10 months ago
- Protein-Ligand Interaction Fingerprints☆21Updated 4 years ago
- RDKit Tools for the IPython Notebook☆46Updated 7 years ago
- ☆17Updated 2 years ago
- Write reproducible code for getting and processing ChEMBL☆85Updated 2 months ago
- faster docking☆19Updated 4 years ago
- ☆31Updated 7 years ago
- Name Reaction Ontology☆44Updated 2 years ago
- ☆16Updated 6 years ago