kienerj / pycdxmlLinks
Tools to automatically convert and proccess cdx and cdxml files in python
☆43Updated last year
Alternatives and similar repositories for pycdxml
Users that are interested in pycdxml are comparing it to the libraries listed below
Sorting:
- Open-source tool for synthons-based library design.☆79Updated 4 months ago
- ☆74Updated last year
- Materials from the 2023 RDKit UGM☆34Updated last year
- Thompson Sampling☆67Updated 3 weeks ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆72Updated 2 weeks ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆69Updated 2 months ago
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆30Updated this week
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆25Updated 6 months ago
- Machine Learning model for molecular micro-pKa prediction☆41Updated 8 months ago
- An open library to work with pharmacophores.☆45Updated last year
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆39Updated last year
- Open-source tool to generate 3D-ready small molecules for virtual screening☆54Updated this week
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆87Updated 2 months ago
- Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data☆62Updated 3 years ago
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆59Updated 2 years ago
- ☆56Updated 2 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆67Updated this week
- The Chemical Data Processing Toolkit☆90Updated this week
- ☆39Updated 10 months ago
- CGRs, molecules and reactions manipulation☆47Updated 2 years ago
- Computational Chemistry Workflows☆53Updated 2 years ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆49Updated 2 months ago
- ☆50Updated 2 months ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆77Updated last year
- lwreg is a lightweight registration system for chemical registration and data storage.☆74Updated last month
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆123Updated 2 months ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆60Updated last year
- 3D ligand-based pharmacophore modeling☆48Updated 3 weeks ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year