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:
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 5 years ago
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆34Updated 5 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated 6 months ago
- fast functionalisation of molecules☆37Updated 4 years ago
- ☆26Updated 6 months ago
- ☆31Updated 2 years ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆38Updated 2 months ago
- Chemistry-related Python utilities used in the RXN universe☆25Updated last year
- Tautomer ratios in solution☆26Updated 4 years ago
- ☆38Updated 2 years ago
- Repository for Chemical Perception Sampling Tools☆21Updated last year
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆31Updated last year
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Generate canonical molecule identifiers for quantum chemistry database☆23Updated 4 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆42Updated last year
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Updated 2 years ago
- Store your chemical data in a single file!☆12Updated 8 months ago
- Synthetic Bayesian Classification☆47Updated 4 years ago
- MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water☆19Updated 2 years ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆34Updated last year
- https://arxiv.org/abs/2102.11439☆21Updated 4 years ago
- Protein-Ligand Interaction Fingerprints☆21Updated 5 years ago
- Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geomet…☆23Updated 2 months ago
- An automated framework for generating optimized partial charges for molecules☆39Updated last week
- ☆17Updated 4 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated last month
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆30Updated last year
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆57Updated this week
- A Python toolbox to work with molecular similarity☆43Updated 4 months ago