Aropha / get-chemical-smiles-by-cas-or-nameLinks
Get chemical SMILES strings (structures) based on the CAS numbers or the names of the chemicals.
☆40Updated 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:
- ☆49Updated last year
- A python package for chemical space visualization.☆145Updated 7 months ago
- binding free energy estimator 2☆123Updated 2 months ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆70Updated 4 months ago
- This repository contains the code for https://decimer.ai☆47Updated last year
- Example scripts using the CSD Python API☆75Updated 3 weeks ago
- The graph-convolutional neural network for pka prediction☆82Updated last year
- Visualize atom and non-atom attributions and SMILES strings☆48Updated 2 years ago
- ☆76Updated 2 years ago
- ☆17Updated 4 years ago
- All the handy little scripts for cheminformatics related projects☆34Updated 2 years ago
- The Chemical Data Processing Toolkit☆97Updated last week
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago
- Schema for the Open Reaction Database☆104Updated last month
- ☆104Updated 4 years ago
- A convolutional neural network predicts the toxicity of a drug based on its molecular structure.☆14Updated 6 years ago
- Tools to automatically convert and proccess cdx and cdxml files in python☆45Updated last year
- ☆19Updated 2 years ago
- Calculate Sterimol Parameters from Sructure Input/Output Files☆22Updated 2 months ago
- Enabling late-stage drug diversification by high-throughput experimentation with geometric deep learning☆18Updated 2 years ago
- A Tool to process and visualize the results of molecular dynamics simulations(GROMACS).☆78Updated 11 months ago
- Predicting reaction performance using machine learning☆56Updated 4 years ago
- ☆52Updated 4 months ago
- RDKit related blog posts, notebooks, and data.☆143Updated this week
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆78Updated 2 years ago
- Retrosynthetic prediction with Atom Environments☆37Updated 2 years ago
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆66Updated 2 years ago
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆37Updated last month
- Open-source tool for synthons-based library design.☆81Updated 7 months ago
- ☆39Updated last year