sebotic / cdk_pywrapperLinks
A Python wrapper for the Chemistry Development Kit (CDK)
☆33Updated 6 years ago
Alternatives and similar repositories for cdk_pywrapper
Users that are interested in cdk_pywrapper are comparing it to the libraries listed below
Sorting:
- ☆32Updated 7 months ago
- In silico chemical library engine for high-accuracy chemical property prediction☆60Updated 2 months ago
- Structure-informed machine learning for kinase modeling☆56Updated this week
- Materials from the 2016 RDKit UGM☆40Updated 8 years ago
- A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.☆45Updated last month
- A high level cheminformatics package for the Scientific Python stack, built on RDKit.☆64Updated 5 years ago
- CheTo - Chemical Topic Modeling☆32Updated 4 years ago
- 2018 RDKit UGM☆14Updated 6 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆34Updated last year
- Materials from the (virtual) 2021 RDKit UGM☆38Updated 3 years ago
- ☆31Updated 3 months ago
- A lightweight visualization tool for molecules and their properties☆15Updated 7 years ago
- 2D/3D generation for small compounds☆32Updated 5 years ago
- Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy as…☆101Updated 2 weeks ago
- Deep learning similarity measure for comparing MS/MS spectra with respect to their chemical similarity☆64Updated last week
- Molecular standardisation tool☆77Updated 4 years ago
- Containerised components for cheminformatics and computational chemistry☆36Updated 2 years ago
- Simplified and standard interface to a number of cheminformatics toolkits☆88Updated last year
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆44Updated last year
- The code for the QuickVina homepage.☆34Updated 2 years ago
- Name Reaction Ontology☆42Updated 2 years ago
- Challenge inputs, details, and results for the SAMPL6 series of challenges☆54Updated 3 years ago
- Predicting molecular fingerprint from electron−ionization mass spectrum with deep neural networks☆35Updated last year
- ☆28Updated 2 years ago
- Direct-to-SVG small molecule drawer.☆27Updated 5 months ago
- Tool for mining structure-property relationships from chemical datasets☆16Updated 8 months ago
- Automated omics-scale protein modeling and simulation setup.☆53Updated 3 years ago
- MDMS: Molecular Dynamics Made Simple; Python program facilitating performing Molecular Dynamics simulations of proteins☆26Updated 5 years ago
- Contact map analysis for biomolecules; based on MDTraj☆45Updated 6 months ago
- Open Drug Discovery Toolkit (ODDT) Notebooks 101☆19Updated 7 years ago