Steinbeck-Lab / cheminformatics-microserviceLinks
This set of essential and valuable microservices is designed to be accessed via API calls to support cheminformatics.
☆47Updated last week
Alternatives and similar repositories for cheminformatics-microservice
Users that are interested in cheminformatics-microservice are comparing it to the libraries listed below
Sorting:
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆44Updated last month
- Python-based GUI to collect Feedback of Chemist in Molecules☆52Updated 9 months ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆78Updated 3 weeks ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆61Updated last year
- Visualize atom and non-atom attributions and SMILES strings☆48Updated 2 years ago
- Open-source tool for synthons-based library design.☆81Updated 6 months ago
- Materials from the 2023 RDKit UGM☆34Updated last year
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆70Updated 4 months ago
- Molecular Library Toolbox☆59Updated last week
- rdkit scripts making life easier☆70Updated 3 months ago
- Mordred port in cpp☆49Updated 5 months ago
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆84Updated this week
- ☆76Updated 2 years ago
- Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature☆62Updated 7 months ago
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆37Updated last month
- This repository contains the code for https://decimer.ai☆47Updated last year
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆42Updated last year
- Computational Chemistry Workflows☆54Updated 3 years ago
- BitBIRCH clustering algorithm☆89Updated 2 months ago
- ☆34Updated last year
- CGRs, molecules and reactions manipulation☆48Updated 2 years ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆37Updated last week
- ☆16Updated last year
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆85Updated 3 years ago
- lwreg is a lightweight registration system for chemical registration and data storage.☆76Updated last month
- The graph-convolutional neural network for pka prediction☆82Updated last year
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 4 months ago
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆64Updated 2 years ago
- Open-source tool to generate 3D-ready small molecules for virtual screening☆60Updated 3 weeks ago
- A python package for chemical space visualization.☆146Updated 7 months ago