martin-sicho
I'm just your average software developer, data scientist and a bit of a chemist, too. Currently trying to design new bioactive compounds with AI.
Leiden UniversityLeiden
Pinned Repositories
molpher-lib
C++/Python Library for Systematic Chemical Space Exploration
data_mining_2014
SVM classification and regression for some QSAR modelling.
DrugEx
An exploration strategy improves the diversity of de novo drug design using deep reinforcement 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.
MI_ADM
An experimental project in molecular informatics and data mining
papyrus-scaffold-visualizer
martin-sicho's Repositories
martin-sicho/genui
The backend services of the GenUI framework. The backend provides the REST API used for molecular generation, QSAR modelling and chemical space visualization.
martin-sicho/genui-gui
GenUI frontend application. It provides a GUI to the GenUI REST API web services.
martin-sicho/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.
martin-sicho/papyrus-scaffold-visualizer
martin-sicho/DrugEx
An exploration strategy improves the diversity of de novo drug design using deep reinforcement learning
martin-sicho/data_mining_2014
SVM classification and regression for some QSAR modelling.
martin-sicho/MI_ADM
An experimental project in molecular informatics and data mining
martin-sicho/PTreeGenerator
Simple phylogenetic tree generation from multiple sequence alignment.
martin-sicho/antidecoys
martin-sicho/chembl_webresource_client
Official Python client for accessing ChEMBL API.
martin-sicho/django-celery-model
Keep track of Celery tasks assigned to Django models
martin-sicho/DrugEx-CDDG
martin-sicho/gbmt-splits
A tool to create well-balanced data splits for multi-task learning
martin-sicho/KinaseDocker2
A PyMOL plugin with accompanying Docker image for kinase inhibitor binding and affinity prediction
martin-sicho/ochem-code
Open OCHEM code
martin-sicho/openochem
martin-sicho/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
martin-sicho/QSPRpred
A tool for creating Quantitative Structure Property Relationship (QSPR) models.
martin-sicho/SBSJ
Simple Backup System in Java
martin-sicho/shelldesc
Repo where we work on some atomic descriptors for RDKit
martin-sicho/teachopencadd
TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data
martin-sicho/zprac_chem_strukt
Repozitář k projektu na předmět Počítačové zpracovávání chemických struktur.