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
- Reaction Decoder Tool (RDT) - Atom Atom Mapping Tool☆79Updated 3 years ago
- Simplified and standard interface to a number of cheminformatics toolkits☆88Updated 2 years ago
- The MinHashed Atom Pair fingerprint of radius 2☆118Updated 2 years ago
- A high level cheminformatics package for the Scientific Python stack, built on RDKit.☆63Updated 5 years ago
- Materials from the 2016 RDKit UGM☆41Updated 8 years ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆95Updated 2 months ago
- RDKit related blog posts, notebooks, and data.☆152Updated 2 weeks ago
- Simple package for fast molecular similarity searches☆159Updated 3 months ago
- Molecule Validation and Standardization☆177Updated 5 years ago
- Molecular standardisation tool☆77Updated 5 years ago
- Interactive data analysis and visualisation with chemical intelligence☆139Updated this week
- A Python library for structural cheminformatics☆103Updated last month
- Molecular bloom filter tool☆128Updated 4 months ago
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆95Updated 2 years ago
- Code and resources for the EPSRC BioSimSpace project.☆78Updated 4 months ago
- pythonic interface to virtual screening software☆91Updated 4 months ago
- Python for chemoinformatics☆112Updated 4 years ago
- Interactive molecule viewer for 2D structures☆241Updated last week
- DeepSMILES - A variant of SMILES for use in machine-learning☆143Updated 4 years ago
- A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.☆46Updated 7 months ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆189Updated 3 years ago
- An open set of tools for automating tasks relating to small molecules☆68Updated 4 years ago
- A script to run structural alerts using the RDKit and ChEMBL☆153Updated 2 years ago
- MoleculeKit: Your favorite molecule manipulation kit☆230Updated 3 weeks ago
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆75Updated last year
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆53Updated 4 years ago
- Challenge inputs, details, and results for the SAMPL6 series of challenges☆54Updated 3 years ago
- ☆91Updated 3 years ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆81Updated 4 years ago