rasbt / smiliteLinks
A Python module to retrieve and compare SMILE strings of chemical compounds from the free ZINC online database
☆80Updated 4 years ago
Alternatives and similar repositories for smilite
Users that are interested in smilite are comparing it to the libraries listed below
Sorting:
- Simplified and standard interface to a number of cheminformatics toolkits☆88Updated last year
- RDKit Tools for the IPython Notebook☆46Updated 6 years ago
- A high level cheminformatics package for the Scientific Python stack, built on RDKit.☆64Updated 5 years ago
- Reaction Decoder Tool (RDT) - Atom Atom Mapping Tool☆77Updated 3 years ago
- Challenge inputs, details, and results for the SAMPL6 series of challenges☆54Updated 3 years ago
- pythonic interface to virtual screening software☆88Updated 2 years ago
- Materials from the 2016 RDKit UGM☆40Updated 8 years ago
- An open set of tools for automating tasks relating to small molecules☆67Updated 3 years ago
- Chemical Structure Handling for Pandas DataFrames☆33Updated 2 years ago
- Experimental small molecule hydration free energy dataset☆30Updated 3 years ago
- ☆65Updated 5 years ago
- The MinHashed Atom Pair fingerprint of radius 2☆115Updated 2 years ago
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆90Updated 2 years ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 4 years ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago
- Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data☆62Updated 3 years ago
- A collection of cheminformatics scripts that use rdkit☆66Updated 3 years ago
- Python for chemoinformatics☆51Updated 6 years ago
- PyRod - Tracing water molecules in molecular dynamics simulations☆47Updated 4 years ago
- ☆66Updated 6 years ago
- chemalot: a command-line cheminformatics open-source package☆38Updated 2 years ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆90Updated 3 months ago
- psi4+RDKit☆101Updated 2 months ago
- Code and resources for the EPSRC BioSimSpace project.☆79Updated 8 months ago
- CGRs, molecules and reactions manipulation☆2Updated last year
- A collection of scripts for retrieving, storing, and querying SureChEMBL data.☆39Updated last year
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- Python wrapper for the NCI Chemical Identifier Resolver (CIR)☆126Updated last year
- Python for chemoinformatics☆113Updated 4 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆70Updated 4 years ago