sebotic / cdk_pywrapperLinks
A Python wrapper for the Chemistry Development Kit (CDK)
☆38Updated last month
Alternatives and similar repositories for cdk_pywrapper
Users that are interested in cdk_pywrapper are comparing it to the libraries listed below
Sorting:
- ☆33Updated 10 months ago
- Structure-informed machine learning for kinase modeling☆58Updated this week
- Protein-Ligand Interaction Fingerprints☆21Updated 4 years ago
- A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.☆46Updated 4 months ago
- Open Drug Metabolism & PharmacoKinetics (OpenDMPK) is an open source data resource and toolkit for predicting drug metabolism and pharmac…☆26Updated 3 years ago
- ☆28Updated 3 years ago
- ☆16Updated 6 years ago
- ☆31Updated 6 months ago
- A high level cheminformatics package for the Scientific Python stack, built on RDKit.☆65Updated 5 years ago
- CheTo - Chemical Topic Modeling☆32Updated 4 years ago
- Materials from the (virtual) 2021 RDKit UGM☆38Updated 4 years ago
- Deep-learning models for Drug Discovery and Quantum Chemistry☆27Updated 8 years ago
- Python for chemoinformatics☆51Updated 6 years ago
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year
- A lightweight visualization tool for molecules and their properties☆15Updated 8 years ago
- Materials from the 2016 RDKit UGM☆40Updated 8 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆35Updated 4 years ago
- substructure search in large combinatorial spaces using openchemlib☆22Updated 2 months ago
- faster docking☆19Updated 4 years ago
- Chemical Structure Handling for Pandas DataFrames☆33Updated 2 years ago
- Direct-to-SVG small molecule drawer.☆27Updated 8 months ago
- ☆27Updated 4 years ago
- ☆45Updated 3 years ago
- Molecular standardisation tool☆77Updated 5 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆34Updated 2 years ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Updated 4 years ago
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆32Updated 5 years ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- Contact map analysis for biomolecules; based on MDTraj☆46Updated 10 months ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆45Updated 2 years ago