mcs07 / docker-rdkitLinks
RDKit Docker images
☆20Updated 3 years ago
Alternatives and similar repositories for docker-rdkit
Users that are interested in docker-rdkit are comparing it to the libraries listed below
Sorting:
- ☆55Updated last year
- PostgreSQL Docker image with RDKit cartridge☆19Updated 5 years ago
- A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.☆45Updated 2 months ago
- Lightweight RDKit images for production deployment☆35Updated last month
- A high level cheminformatics package for the Scientific Python stack, built on RDKit.☆64Updated 5 years ago
- A Python library for structural cheminformatics☆102Updated 3 months ago
- The MinHashed Atom Pair fingerprint of radius 2☆115Updated 2 years ago
- Simple package for fast molecular similarity searches☆141Updated 3 months ago
- RDKit integration to SQLAlchemy☆10Updated 4 years ago
- Web Interface for ChEMBL @ EMBL-EBI☆51Updated 3 years ago
- Materials from the 2016 RDKit UGM☆40Updated 8 years ago
- Reaction Decoder Tool (RDT) - Atom Atom Mapping Tool☆77Updated 3 years ago
- A cheminformatics extension for the SQLAlchemy database toolkit.☆40Updated 2 years ago
- Source code of the ChEMBL web services.☆16Updated 6 years ago
- Obsolete codebase, please do not use.☆34Updated 2 years ago
- Write reproducible code for getting and processing ChEMBL☆78Updated last week
- Conda build recipe for the rdkit☆50Updated 3 years ago
- A lightweight python-only library for reading and writing SMILES strings☆156Updated 4 months ago
- Containerised components for cheminformatics and computational chemistry☆36Updated 2 years ago
- ⚛️ RDKit Python Wheels on PyPI. 💻 pip install rdkit☆132Updated last week
- Python wrapper for the NCI Chemical Identifier Resolver (CIR)☆127Updated last year
- An SQLite extension for chemoinformatics applications.☆59Updated 5 months ago
- ☆73Updated last year
- An open set of tools for automating tasks relating to small molecules☆67Updated 3 years ago
- Calculates hydrogen-bond interaction tables for protein-small molecule complexes, based on protein PDB and protonated ligand MOL2 structu…☆28Updated 5 years ago
- Molecular bloom filter tool☆121Updated 3 months ago
- RDKit Tools for the IPython Notebook☆46Updated 6 years ago
- chemalot: a command-line cheminformatics open-source package☆38Updated 2 years ago
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆71Updated last year
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆90Updated 2 years ago