AstraZeneca / jazzy
Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.
☆76Updated 3 weeks ago
Related projects ⓘ
Alternatives and complementary repositories for jazzy
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆47Updated last month
- Materials from the 2023 RDKit UGM☆34Updated 9 months ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆118Updated 3 weeks ago
- Materials from the (virtual) 2020 RDKit UGM☆51Updated 4 years ago
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆67Updated last week
- Computational Chemistry Workflows☆52Updated 2 years ago
- Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆35Updated 8 months ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆30Updated this week
- ☆57Updated 2 months ago
- rdkit scripts making life easier☆59Updated 2 weeks ago
- Enable cheminformatics and quantum chemistry☆72Updated 9 months ago
- A comprehensive toolkit for predicting free energies☆50Updated 2 weeks ago
- The official repository of Uni-pKa☆33Updated 2 months ago
- The Chemical Data Processing Toolkit☆73Updated this week
- Write reproducible code for getting and processing ChEMBL☆68Updated 9 months ago
- Library for processing molecules and reactions in python way☆34Updated this week
- ☆71Updated last year
- BitBIRCH clustering algorithm☆32Updated 3 weeks ago
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆33Updated last month
- ☆33Updated 8 months ago
- Kinase-focused fragment library☆64Updated 2 weeks ago
- Thompson Sampling☆52Updated last month
- Open-source tool for synthons-based library design.☆69Updated last year
- pythonic interface to virtual screening software☆86Updated last year
- Materials from the 2022 UGM☆43Updated 2 years ago
- Machine Learning model for molecular micro-pKa prediction☆32Updated last month
- A python module to plot secondary structure schemes☆25Updated last year
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆61Updated last year
- An open library to work with pharmacophores.☆37Updated last year
- ☆62Updated 3 years ago