TUCAN-nest / TUCAN
A molecular identifier and descriptor for all domains of chemistry.
☆23Updated 2 months ago
Related projects ⓘ
Alternatives and complementary repositories for TUCAN
- Given an RDKit molecule that does not sanitise, correct it until it does☆36Updated 7 months ago
- Quick and dirty protonation☆16Updated 2 years ago
- A collection of molecular optimisers and property calculators for use with stk.☆22Updated last week
- ☆35Updated last year
- Package for consistent reporting of relative free energy results☆37Updated 5 months ago
- Python script to lookup pKa values☆23Updated last month
- ☆19Updated last month
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆32Updated 7 months ago
- ☆11Updated last year
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆32Updated this week
- ☆16Updated 10 months ago
- This set of essential and valuable microservices is designed to be accessed via API calls to support cheminformatics.☆30Updated this week
- Synthetic Bayesian Classification☆40Updated 3 years ago
- Generate images of molecules and their properties for use in presentations and reports☆44Updated 2 years ago
- Store your chemical data in a single file!☆12Updated 7 months ago
- ☆29Updated last year
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆27Updated 10 months ago
- ☆33Updated 8 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆61Updated this week
- Python program for modelling and simulating polymers.☆27Updated 2 months ago
- Advanced toolkit for binding free energy calculations☆31Updated last month
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆38Updated 2 weeks ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆16Updated 3 years ago
- Create molecular hashes☆27Updated 5 years ago
- Chemical Structure Handling for Pandas DataFrames☆32Updated last year
- Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature☆43Updated last week
- Library for processing molecules and reactions in python way☆36Updated this week
- Materials from the 2023 RDKit UGM☆34Updated 10 months ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆28Updated last month