IUPAC-InChI / InChI
Main InChI repository
☆68Updated last week
Related projects ⓘ
Alternatives and complementary repositories for InChI
- ☆64Updated 3 weeks ago
- Enable cheminformatics and quantum chemistry☆72Updated 10 months ago
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆33Updated last month
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆65Updated last month
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆78Updated last month
- The Chemical Data Processing Toolkit☆75Updated this week
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆61Updated this week
- ☆53Updated 4 years ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated last year
- IUPAC SMILES+ Specification☆35Updated 11 months ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆118Updated this week
- Machine Learning model for molecular micro-pKa prediction☆32Updated last month
- Create molecular hashes☆27Updated 5 years ago
- Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data☆56Updated 2 years ago
- 📐 Symmetry-corrected RMSD in Python☆85Updated this week
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆70Updated 5 months ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆36Updated 7 months ago
- In silico chemical library engine for high-accuracy chemical property prediction☆58Updated last month
- Automated Adaptive Absolute alchemical Free Energy calculator☆63Updated this week
- SMILES reading benchmark☆16Updated 6 years ago
- A python toolkit for analysing membrane protein-lipid interactions.☆60Updated last year
- RDKit Tools for the IPython Notebook☆45Updated 6 years ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆99Updated last week
- ☆33Updated 8 months ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆60Updated last year
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆50Updated 2 weeks ago
- Physical validation of molecular simulations☆55Updated last week
- Materials from the 2022 UGM☆43Updated 2 years ago
- A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.☆44Updated 2 years ago