chembl/ChEMBL_NTD-Markdown

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chembl/ChEMBL_NTD-Markdown

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Markdown files for the new ChEMBL_NTD page: https://chembl.gitbook.io/chembl-ntd/

chembl_webresource_client

Official Python client for accessing ChEMBL API

ChEMBL_Structure_Pipeline

ChEMBL database structure pipelines

FPSim2

Simple package for fast molecular similarity searches

mychembl

Resources used to create the myChEMBL virtual machine

Jupyter Notebook

chembl_beaker

GLaDOS

Web Interface for ChEMBL @ EMBL-EBI

surechembl-data-client

A collection of scripts for retrieving, storing, and querying SureChEMBL data.

tractability_pipeline_v2

Pipeline for assessing the tractability of potential targets (starting from Gene IDs)

chembl_webservices_2

Source code of the ChEMBL web services.

target_predictions

autoencoder_ipython

Ipython notebook for blog post entry

Jupyter Notebook

chembl_multitask_model

Target prediction multitask neural network, with examples running it in Python, C++, Julia and JS

notebooks

notebook repository

Jupyter Notebook

ModifiedNB

Popular cheminformatics Naïve Bayes model implemented in scikit-learn

cbl_migrator

Migrates Oracle DBs to PostgreSQL, MySQL and SQLite

GLaDOS-docs

Repository for storing the source files of the new interface documentation. https://chembl.gitbook.io/chembl-interface-documentation/

of_conformal

OpenFaaS function re-implementing https://doi.org/10.1186/s13321-018-0325-4 with LightGBM

compound_target_pairs_dataset

Automatic extraction of interacting compound-target pairs from ChEMBL.

antidote

An open platform for chemoinformatics and data-driven drug discovery applications

chembl_target_predictions

Set of script used by ChEMBL group to generate target predictions

tractability_pipeline

Replaced by: https://github.com/chembl/tractability_pipeline_v2

the-S3-amongos

S3 (AWS Simple Storage Service) server clone using MongoDB, PyMongo and Tornado.

chembl_webservices_py3

ChEMBL Web Services in Python 3

chembl_core_db

chembl_core_model

eodc_code_examples

Source code for code snippets sumbitted to the Expert Opinion on Drug Discovery

ChEMBL-Loader-Documentation

A repository for the ChEMBL loader documentation as shown in gitbook. (https://chembl.gitbook.io/chembl-loader/)

chembl_invivo_assay

This repository identifies and annotates in vivo assays.

chembl_assay_matrix

Python package generating compound co-occurance matrix for all assays from given document

sachem_elchem

Sachem Elchem plugin for elasticsearch

potsim2

PotSim2: Simple package to segment and compare protein potential grids

mmv_train_image

unichem2index

Queries Unichem's DB and Indexes the structure data into an Elasticsearch Index

chembl_ws_2_es

Tools to migrate from ChEMBL web services to Elastic Search

chembl_webservices

Python package providing chembl webservices API.

Unichem-Documentation

structure_pipeline_binder

Jupyter Notebook

test_data

Repository to store some data to help in some tests and experiments.

surechembl-issues

Public issue report repository for SureChEMBL

idg_patents_paper

surechembl-docker-data-client

Dockerized example for Surechembl Data Client App.

chembl_api

Python package providing full CRUD operations using REST out of ChEMBL model for internal web apps.

openfaas_tp

KNIME_REST_example

Example of accessing ChEMBL API from KNIME using KREST nodes.

speices_tagger

SPECIES tagger developed by Evangelos Pafilis et al.

pfam_maps

Django app for a web-interface to manually curate mappings of small molecule binding to Pfam-A domains

chemistry_service