TUCAN-nest / TUCANLinks
A molecular identifier and descriptor for all domains of chemistry.
☆24Updated 9 months ago
Alternatives and similar repositories for TUCAN
Users that are interested in TUCAN are comparing it to the libraries listed below
Sorting:
- A collection of molecular optimisers and property calculators for use with stk.☆24Updated 5 months ago
- ☆25Updated 3 months ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Fast Molecular Property Prediction with mordredcommunity☆52Updated last week
- fast functionalisation of molecules☆37Updated 3 years ago
- A Python toolbox to work with molecular similarity☆42Updated last month
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆34Updated last year
- Synthetic Bayesian Classification☆47Updated 4 years ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 3 years ago
- ☆31Updated last year
- Enable cheminformatics and quantum chemistry☆76Updated last year
- A Fast Chemical Graph Generator☆86Updated 2 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- Synthesis generative model☆47Updated 5 months ago
- SMARTS: 'regular expressions' for chemical structures☆21Updated 7 years ago
- Chemistry-related Python utilities used in the RXN universe☆25Updated last year
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆33Updated 4 years ago
- Create molecular hashes☆27Updated 6 years ago
- Mindless molecule generator in a Python package.☆39Updated 3 months ago
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆14Updated 3 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆35Updated 2 months ago
- Store your chemical data in a single file!☆12Updated 5 months ago
- Automated Transition States Builder☆11Updated 2 years ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated this week
- ☆37Updated 2 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated 3 months ago
- An open-source effort towards accessible polymer data☆39Updated 4 years ago
- metallocage construction and binding affinity calculations☆15Updated 2 years ago
- Repository for Chemical Perception Sampling Tools☆21Updated last year
- ☆16Updated last year