chembl / surechembl-data-clientLinks
A collection of scripts for retrieving, storing, and querying SureChEMBL data.
☆41Updated last year
Alternatives and similar repositories for surechembl-data-client
Users that are interested in surechembl-data-client are comparing it to the libraries listed below
Sorting:
- ☆47Updated 5 years ago
- A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.☆46Updated 5 months ago
- pythonic interface to virtual screening software☆91Updated 2 months ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆35Updated 4 years ago
- blogpost notebooks☆20Updated 5 years ago
- ☆29Updated 2 years ago
- Write reproducible code for getting and processing ChEMBL☆84Updated 2 months ago
- Synthetic Bayesian Classification☆47Updated 4 years ago
- Updated version of Silicos-it's shape-based alignment tool☆43Updated last month
- An open library to work with pharmacophores.☆48Updated 2 years ago
- RF-Score-VS binary☆31Updated 7 years ago
- Open-source tool for synthons-based library design.☆83Updated 10 months ago
- ☆55Updated last month
- ☆13Updated 4 months ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆43Updated last year
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆48Updated 4 years ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 4 years ago
- Tools to train synthesis prediction models☆28Updated last year
- This repository contains the implementation of a novel machine learning classifier trained on the Dataset of Congruent Inhibitors and Dec…☆23Updated 5 years ago
- A repo for analysis of ensembles of protein-ligand complexes☆30Updated 9 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆37Updated last year
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆45Updated 2 years ago
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆41Updated last year
- A knowledge-based method for determining small molecule binding "hotspots".☆37Updated last year
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Updated 4 years ago
- ☆25Updated 5 years ago
- ☆28Updated 2 years ago