SqrtNegInf / SMARTSLinks
SMARTS: 'regular expressions' for chemical structures
☆21Updated 7 years ago
Alternatives and similar repositories for SMARTS
Users that are interested in SMARTS are comparing it to the libraries listed below
Sorting:
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆32Updated 4 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated 2 months ago
- Chemistry-related Python utilities used in the RXN universe☆25Updated last year
- fast functionalisation of molecules☆37Updated 3 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Tautomer ratios in solution☆26Updated 3 years ago
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 4 years ago
- MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water☆17Updated 2 years ago
- A Molecular Stereostructure Descriptor based on Spherical Projection☆13Updated last year
- ☆20Updated 2 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- A collection of molecular optimisers and property calculators for use with stk.☆24Updated 3 months ago
- ☆24Updated 2 months ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 3 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆35Updated last month
- Synthetic Bayesian Classification☆45Updated 4 years ago
- ☆20Updated 4 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Updated 2 years ago
- An automated framework for generating optimized partial charges for molecules☆38Updated last week
- ☆30Updated last year
- ☆17Updated 4 years ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 4 years ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆31Updated last year
- Another Molecular String Representation☆10Updated last week
- A deep reinforcement learning library for conformer generation.☆19Updated last year
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- Repository for Chemical Perception Sampling Tools☆21Updated last year
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆34Updated last year
- ☆28Updated last year
- Command line tool providing BOSS generated OPLS-AA/CM1A(-LBCC) parameters for organic molecules and ligands.☆11Updated 7 years ago