PistoiaAlliance / UDM
The goal of the UDM project is to create and publish an open, extendable and freely available data format for exchange of experimental information about compound synthesis and their testing.
☆18Updated 3 years ago
Related projects ⓘ
Alternatives and complementary repositories for UDM
- Python script to lookup pKa values☆23Updated 3 weeks ago
- A molecular identifier and descriptor for all domains of chemistry.☆23Updated last month
- Repository for Chemical Perception Sampling Tools☆19Updated 2 months ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆36Updated 7 months ago
- Automated analysis of LCMS data for high throughput chemistry experiments☆16Updated 2 weeks ago
- Create molecular hashes☆27Updated 5 years ago
- Name Reaction Ontology☆39Updated last year
- This set of essential and valuable microservices is designed to be accessed via API calls to support cheminformatics.☆30Updated last week
- A collection of molecular optimisers and property calculators for use with stk.☆22Updated 3 weeks ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆27Updated 2 years ago
- Modeling Tanimoto distributions for RDKit☆16Updated 4 years ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆30Updated this week
- A validating SMILES parser, with support for incomplete SMILES☆23Updated 2 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆27Updated 4 years ago
- Materials from the (virtual) 2020 RDKit UGM☆51Updated 4 years ago
- ☆35Updated last year
- fast functionalisation of molecules☆36Updated 3 years ago
- ☆41Updated 2 years ago
- Enable cheminformatics and quantum chemistry☆72Updated 9 months ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆16Updated 3 years ago
- Chemical Structure Handling for Pandas DataFrames☆32Updated last year
- IUPAC SMILES+ Specification☆35Updated 10 months ago
- RDKit Tools for the IPython Notebook☆45Updated 6 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆61Updated this week
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆51Updated 6 months ago
- ☆12Updated 2 months ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆27Updated 9 months ago
- Package for consistent reporting of relative free energy results☆37Updated 5 months ago
- ☆15Updated 9 months ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆49Updated this week