rdkit / RDKitjs-legacy
Obsolete codebase, please do not use.
☆34Updated 2 years ago
Alternatives and similar repositories for RDKitjs-legacy
Users that are interested in RDKitjs-legacy are comparing it to the libraries listed below
Sorting:
- Materials from the 2016 RDKit UGM☆40Updated 8 years ago
- A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.☆44Updated 2 months ago
- A high level cheminformatics package for the Scientific Python stack, built on RDKit.☆64Updated 5 years ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- LillyMol Public Code☆103Updated 9 months ago
- RDKit Tools for the IPython Notebook☆46Updated 6 years ago
- Simplified and standard interface to a number of cheminformatics toolkits☆87Updated last year
- Simple package for fast molecular similarity searches☆130Updated 2 weeks ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆86Updated last month
- Molecule Validation and Standardization☆171Updated 5 years ago
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆57Updated 2 years ago
- chemalot: a command-line cheminformatics open-source package☆37Updated last year
- Model Evaluation Toolkit☆27Updated 6 years ago
- ☆55Updated last year
- Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data☆62Updated 3 years ago
- RDKit integration to SQLAlchemy☆10Updated 4 years ago
- A cheminformatics extension for the SQLAlchemy database toolkit.☆40Updated 2 years ago
- psi4+RDKit☆101Updated 2 years ago
- ☆96Updated 4 years ago
- CGRs, molecules and reactions manipulation☆2Updated last year
- Molecular MHFP fingerprints for cheminformatics applications☆87Updated 2 years ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆48Updated 4 years ago
- A script to run structural alerts using the RDKit and ChEMBL☆139Updated last year
- Reaction Decoder Tool (RDT) - Atom Atom Mapping Tool☆77Updated 3 years ago
- Modeling with limited data☆57Updated 5 months ago
- FragPELE, a new tool for in silico hit-to-lead drug design, capable of growing a fragment into a core while exploring the protein-ligand …☆37Updated 3 years ago
- ☆89Updated 2 months ago
- Population-based De Novo Molecule Generation, Using Grammatical Evolution☆41Updated 4 years ago
- ☆54Updated 5 years ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆187Updated 3 months ago