rasbt / smiliteLinks
A Python module to retrieve and compare SMILE strings of chemical compounds from the free ZINC online database
☆83Updated 5 years ago
Alternatives and similar repositories for smilite
Users that are interested in smilite are comparing it to the libraries listed below
Sorting:
- RDKit Tools for the IPython Notebook☆46Updated 7 years ago
- Simplified and standard interface to a number of cheminformatics toolkits☆88Updated last year
- Challenge inputs, details, and results for the SAMPL6 series of challenges☆54Updated 3 years ago
- A high level cheminformatics package for the Scientific Python stack, built on RDKit.☆65Updated 5 years ago
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆92Updated 2 years ago
- Materials from the 2016 RDKit UGM☆40Updated 8 years ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆94Updated this week
- pythonic interface to virtual screening software☆91Updated last month
- LillyMol Public Code☆117Updated 2 months ago
- A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.☆46Updated 4 months ago
- The MinHashed Atom Pair fingerprint of radius 2☆117Updated 2 years ago
- Chemical Structure Handling for Pandas DataFrames☆33Updated 2 years ago
- RDKit related blog posts, notebooks, and data.☆147Updated 2 weeks ago
- Python library and command-line tool for extracting compounds from scientific literature. Written in Python.☆47Updated 5 years ago
- A Python library for structural cheminformatics☆103Updated 6 months ago
- Conformer multi-instance machine Learning☆59Updated last month
- An open set of tools for automating tasks relating to small molecules☆68Updated 4 years ago
- Reaction Decoder Tool (RDT) - Atom Atom Mapping Tool☆78Updated 3 years ago
- A collection of cheminformatics scripts that use rdkit☆69Updated 3 years ago
- psi4+RDKit☆102Updated 5 months ago
- PyRod - Tracing water molecules in molecular dynamics simulations☆52Updated 4 years ago
- A script to run structural alerts using the RDKit and ChEMBL☆150Updated 2 years ago
- An implementation of Delaney's ESOL method using the RDKit☆61Updated 7 years ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆50Updated 4 years ago
- Code and resources for the EPSRC BioSimSpace project.☆78Updated last month
- Simple package for fast molecular similarity searches☆154Updated last month
- Python for chemoinformatics☆112Updated 4 years ago
- ☆107Updated 4 years ago
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆75Updated last year
- Molecular standardisation tool☆77Updated 5 years ago