IUPAC-InChI / InChI
Main InChI repository
☆60Updated this week
Related projects: ⓘ
- ☆58Updated this week
- Enable cheminformatics and quantum chemistry☆72Updated 8 months ago
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆29Updated last month
- IUPAC SMILES+ Specification☆34Updated 9 months ago
- The Chemical Data Processing Toolkit☆65Updated last week
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆75Updated this week
- Machine Learning model for molecular micro-pKa prediction☆29Updated 3 months ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆48Updated 2 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆59Updated this week
- mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data☆30Updated 2 weeks ago
- A cross-platform application for visualization of molecular databases.☆32Updated last year
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆63Updated last month
- This set of essential and valuable microservices is designed to be accessed via API calls to support cheminformatics.☆28Updated 2 weeks ago
- Advanced toolkit for binding free energy calculations☆30Updated this week
- ☆52Updated 4 years ago
- SMILES reading benchmark☆16Updated 6 years ago
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆27Updated this week
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆113Updated last month
- A validating SMILES parser, with support for incomplete SMILES☆22Updated 2 years ago
- ☆14Updated 3 months ago
- Accurate prediction of protein pKa with representation learning☆40Updated 6 months ago
- Python script to lookup pKa values☆22Updated 3 months ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆26Updated 4 years ago
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆95Updated last month
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆30Updated this week
- CAlculation of NMR Chemical Shifts using Deep LEarning☆57Updated last year
- Physical validation of molecular simulations☆55Updated 2 months ago
- In silico chemical library engine for high-accuracy chemical property prediction☆58Updated last month
- Tools to automatically convert and proccess cdx and cdxml files in python☆35Updated 3 months ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆51Updated 7 months ago