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antidecoys

chembl_webresource_client

Official Python client for accessing ChEMBL API.

data_mining_2014

SVM classification and regression for some QSAR modelling.

django-celery-model

Keep track of Celery tasks assigned to Django models

drugex

An exploration strategy improves the diversity of de novo drug design using deep reinforcement learning

drugex-cddg

gbmt-splits

A tool to create well-balanced data splits for multi-task learning

genui

The backend services of the GenUI framework. The backend provides the REST API used for molecular generation, QSAR modelling and chemical space visualization.

genui-docker

A repository to build and deploy GenUI docker images. GenUI is a collection of web services for interactive molecular generation, QSAR modelling and chemical space visualization.

genui-gui

GenUI frontend application. It provides a GUI to the GenUI REST API web services.

kinasedocker2

A PyMOL plugin with accompanying Docker image for kinase inhibitor binding and affinity prediction

mi_adm

An experimental project in molecular informatics and data mining

ochem-code

Open OCHEM code

openochem

pandas

Flexible and powerful data analysis / manipulation library for Python, providing labeled data structures similar to R data.frame objects, statistical functions, and much more

papyrus-scaffold-visualizer

ptreegenerator

Simple phylogenetic tree generation from multiple sequence alignment.

qsprpred

A tool for creating Quantitative Structure Property Relationship (QSPR) models.

sbsj

Simple Backup System in Java

shelldesc

Repo where we work on some atomic descriptors for RDKit

teachopencadd

TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data

zprac_chem_strukt

Repozitář k projektu na předmět Počítačové zpracovávání chemických struktur.