Repositories
MariBerry/MolCrysKit
MolCrysKit is a Python toolkit for handling molecular crystals / organic-inorganic crystals, providing utilities for parsing crystallographic data, identifying molecules within crystals, and performing various analyses on molecular crystals.
MariBerry/crem-ml
MariBerry/rdkit-scripts
rdkit scripts making life easier
MariBerry/miqsar
Multiple instance QSAR
MariBerry/dgl-lifesci
Python package for graph neural networks in chemistry and biology
MariBerry/chemprop
Message Passing Neural Networks for Molecule Property Prediction
MariBerry/3D-MIL-QSAR
Python source code for 3D/MI/QSAR models
MariBerry/deepchem
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
MariBerry/docking-files
MariBerry/spci
Tool for mining structure-property relationships from chemical datasets
MariBerry/sirms
Simplex representation of molecular structure - a chemoinformatic tool for calculation of simplex descriptors
MariBerry/neural-fingerprint
Convolutional nets which can take molecular graphs of arbitrary size as input.
MariBerry/defragTrees
Python code for tree ensemble interpretation
MariBerry/rspci
Analysis of fragments contributions calculated by SPCI software