Kohulan / Smiles-TO-iUpac-Translator
Transformer based SMILES to IUPAC Translator
☆151Updated 2 weeks ago
Alternatives and similar repositories for Smiles-TO-iUpac-Translator:
Users that are interested in Smiles-TO-iUpac-Translator are comparing it to the libraries listed below
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆173Updated last year
- A python package for chemical space visualization.☆134Updated last month
- RDKit related blog posts, notebooks, and data.☆125Updated last week
- Auto3D generates low-energy conformers from SMILES/SDF☆154Updated 5 months ago
- Scoring of shape and ESP similarity with RDKit☆208Updated last year
- A package to identify matched molecular pairs and use them to predict property changes.☆221Updated 2 weeks ago
- Some useful RDKit functions☆153Updated last month
- Molecule Validation and Standardization☆166Updated 4 years ago
- ☆114Updated last year
- Python wrapper for the IBM RXN for Chemistry API☆183Updated 8 months ago
- This repository contains the code for https://decimer.ai☆38Updated last year
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆163Updated last month
- ☆94Updated 4 years ago
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆161Updated 6 months ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆112Updated last year
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆154Updated last year
- ChEMBL database structure pipelines☆197Updated 4 months ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆86Updated 3 months ago
- QSARtuna: QSAR model building with the optuna framework☆110Updated 3 months ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆170Updated 3 years ago
- ☆59Updated 6 months ago
- A script to run structural alerts using the RDKit and ChEMBL☆135Updated last year
- Interactive data analysis and visualisation with chemical intelligence☆105Updated 2 weeks ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆60Updated last month
- binding free energy estimator 2☆109Updated last month
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆101Updated 2 months ago
- OFFICIAL: AnteChamber PYthon Parser interfacE☆214Updated last week
- Force fields produced by the Open Force Field Initiative☆143Updated 3 weeks ago
- Benchmark set for relative free energy calculations.☆103Updated 8 months ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆75Updated last year