TUCAN-nest / TUCANLinks
A molecular identifier and descriptor for all domains of chemistry.
☆24Updated 8 months ago
Alternatives and similar repositories for TUCAN
Users that are interested in TUCAN are comparing it to the libraries listed below
Sorting:
- Fast Molecular Property Prediction with mordredcommunity☆50Updated last week
- Chemistry-related Python utilities used in the RXN universe☆25Updated last year
- A collection of molecular optimisers and property calculators for use with stk.☆24Updated 4 months ago
- ☆24Updated 2 months ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆34Updated last year
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- A Fast Chemical Graph Generator☆85Updated 2 years ago
- A Python toolbox to work with molecular similarity☆42Updated last week
- Synthetic Bayesian Classification☆47Updated 4 years ago
- Enable cheminformatics and quantum chemistry☆76Updated last year
- RDKit Tools for the IPython Notebook☆46Updated 6 years ago
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆33Updated 4 years ago
- fast functionalisation of molecules☆37Updated 3 years ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 3 years ago
- ☆31Updated last year
- Mindless molecule generator in a Python package.☆39Updated 2 months ago
- ☆16Updated last year
- SECS is a machine learning framework designed for structure elucidation from spectra such as NMR and IR.☆20Updated this week
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆70Updated 3 months ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- ☆14Updated 3 years ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆55Updated 10 months ago
- Utilities for interacting with PubChem☆18Updated 10 years ago
- Generate canonical molecule identifiers for quantum chemistry database☆23Updated 4 years ago
- An open-source effort towards accessible polymer data☆38Updated 4 years ago
- Python program for modelling and simulating polymers.☆39Updated this week
- A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.☆45Updated 3 months ago
- A validating SMILES parser, with support for incomplete SMILES☆29Updated 8 months ago
- An implementation of Roger Sayle's smizip algorithm for short string compression, like SMILES strings☆11Updated 7 months ago
- Repository for Chemical Perception Sampling Tools☆21Updated last year