Aropha / get-chemical-smiles-by-cas-or-nameLinks
Get chemical SMILES strings (structures) based on the CAS numbers or the names of the chemicals.
☆43Updated 3 years ago
Alternatives and similar repositories for get-chemical-smiles-by-cas-or-name
Users that are interested in get-chemical-smiles-by-cas-or-name are comparing it to the libraries listed below
Sorting:
- ☆17Updated 4 years ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago
- Example scripts using the CSD Python API☆82Updated 2 months ago
- Tools to automatically convert and proccess cdx and cdxml files in python☆54Updated last year
- ☆50Updated 2 years ago
- Predicting reaction performance using machine learning☆58Updated 5 years ago
- A python package for chemical space visualization.☆149Updated 10 months ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆74Updated 2 weeks ago
- Visualize atom and non-atom attributions and SMILES strings☆50Updated 2 years ago
- Schema for the Open Reaction Database☆107Updated 4 months ago
- The graph-convolutional neural network for pka prediction☆90Updated last year
- Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.☆110Updated 2 months ago
- Calculate Sterimol Parameters from Sructure Input/Output Files☆24Updated 5 months ago
- All the handy little scripts for cheminformatics related projects☆34Updated 2 years ago
- This repository contains the code for https://decimer.ai☆51Updated last year
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆55Updated last year
- ☆76Updated 2 years ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆80Updated 4 months ago
- binding free energy estimator 2☆132Updated last month
- ☆107Updated 4 years ago
- Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy as…☆80Updated 4 months ago
- mordred web interface☆16Updated 2 years ago
- The official repository of Uni-pKa☆83Updated 7 months ago
- The Chemical Data Processing Toolkit☆102Updated this week
- ☆19Updated 2 years ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆63Updated last year
- This set of essential and valuable microservices is designed to be accessed via API calls to support cheminformatics.☆58Updated last week
- Text mining of chemical reactions☆111Updated 11 months ago
- Official implementation of "A unified pre-trained deep learning framework for cross-task reaction performance prediction and synthesis pl…☆28Updated 3 weeks ago
- EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.☆83Updated last month