sebotic / cdk_pywrapper
A Python wrapper for the Chemistry Development Kit (CDK)
☆32Updated 5 years ago
Alternatives and similar repositories for cdk_pywrapper:
Users that are interested in cdk_pywrapper are comparing it to the libraries listed below
- In silico chemical library engine for high-accuracy chemical property prediction☆60Updated last month
- ☆28Updated 2 years ago
- CheTo - Chemical Topic Modeling☆32Updated 3 years ago
- ☆32Updated 3 months ago
- Deep-learning models for Drug Discovery and Quantum Chemistry☆27Updated 7 years ago
- Structure-informed machine learning for kinase modeling☆53Updated this week
- ☆32Updated 4 years ago
- Python for chemoinformatics☆51Updated 5 years ago
- A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.☆44Updated last month
- Chemical Structure Handling for Pandas DataFrames☆33Updated 2 years ago
- ☆31Updated 6 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆34Updated 4 years ago
- ☆16Updated 2 years ago
- Python library and command-line tool for extracting compounds from scientific literature. Written in Python.☆46Updated 4 years ago
- Meet FIORA! An in silico fragmentation algorithm designed to predict tandem mass spectra (MS/MS) with high accuracy. Using graph neural n…☆29Updated last week
- A high level cheminformatics package for the Scientific Python stack, built on RDKit.☆64Updated 5 years ago
- RDKit Tools for the IPython Notebook☆46Updated 6 years ago
- Materials from the 2016 RDKit UGM☆39Updated 8 years ago
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆31Updated 4 years ago
- ☆16Updated 5 years ago
- Tool for mining structure-property relationships from chemical datasets☆15Updated 4 months ago
- Code for training machine learning model for reaction condition prediction☆40Updated 4 years ago
- Modeling Tanimoto distributions for RDKit☆17Updated 5 years ago
- The MinHashed Atom Pair fingerprint of radius 2☆113Updated last year
- 3D diverse conformers generation using rdkit☆24Updated 3 years ago
- ☆45Updated 2 years ago
- Implementation of the paper "Neuraldecipher - Reverse-engineering extended-connectivity fingerprints (ECFPs) to their molecular structure…☆26Updated 4 years ago
- Message Passing Neural Networks for Atomic/Bond Property Prediction☆17Updated 4 years ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆45Updated last year
- 2018 RDKit UGM☆14Updated 6 years ago