AnastasiyaKrokhina

AnastasiyaKrokhina's Stars

• PNNL-CompBio/pf-gnn_pli

  Language:Python125

• sn-code-inside/A-Primer-on-GNAs

  Language:Jupyter Notebook91

• CrawfordGroup/ProgrammingProjects

  C++ Programming Tutorial in Chemistry

  445136

• katerinavr/cocrystals

  Language:HTML42

• tuypoa/LaPFarSC-CrystalCoformers

  Project to collect and analyse data of drugs and their cocrystals using scientific softwares.

  Language:PHP1

• paulmorganjr/urbina_morgan_cocrystals

  A Performance Comparison of Two Machine Learning Models to Predict the Formation of Pharmaceutical Cocrystals

  Language:Jupyter Notebook21

• ropensci/webchem

  Chemical Information from the Web

  Language:R16442

• undeadpixel/reinvent-gdb13

  A Recurrent Neural Network implementation that uses SMILES strings to generate molecules from GDB-13

  Language:Python2817

• Riddars/DataCon

  Language:HTML1

• xVir/rgeothes

  Retrospective thesaurus implementation

  Language:Java1

• Saoge123/ccgnet

  Language:Python3812

• rdkit/rdkit-tutorials

  Tutorials to learn how to work with the RDKit

  Language:Jupyter Notebook27173

• lrcfmd/MolecularSetTransformer

  Language:HTML61

• pgniewko/solubility

  My (small) research project in solubility of drug-like molecules

  Language:Jupyter Notebook186

• PGuti/Uplift

  About uplift modeling

  Language:Jupyter Notebook3012

• rasbt/smilite

  A Python module to retrieve and compare SMILE strings of chemical compounds from the free ZINC online database

  Language:Python7733

• bhclowers/OS-IMS

  Open Source Ion Mobility Spectrometer

  186

• jakevdp/PythonDataScienceHandbook

  Python Data Science Handbook: full text in Jupyter Notebooks

  Language:Jupyter Notebook43.6k18k

• abelcarreras/PyQchem

  Python interface for Q-Chem

  Language:Python217

• molmod/molmod

  MolMod is a collection of molecular modelling tools for python.

  Language:Python5821

• WillKoehrsen/feature-selector

  Feature selector is a tool for dimensionality reduction of machine learning datasets

  Language:Jupyter Notebook2.2k771

• egillette/Python4AnalyticalChemistry

  Jupyter Notebooks and supporting files for incorporating Python programming into a lower division analytical chemistry course

  Language:Jupyter Notebook91

• materialsproject/reaction-network

  Reaction Network is a Python package for predicting likely inorganic chemical reaction pathways using graph theoretical methods. Project led by @mattmcdermott (formerly at Berkeley Lab).

  Language:Python9219

• qcscine/molassembler

  Chemoinformatics toolkit with support for inorganic molecules

  Language:C++337

• theochem/chemtools

  A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.

  Language:Python5022

• datamol-io/datamol

  Molecular Processing Made Easy.

  Language:Python47551

• cclib/cclib

  Parsers and algorithms for computational chemistry logfiles

  Language:Python341170

• seyonechithrananda/bert-loves-chemistry

  bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.

  Language:Jupyter Notebook42064

• Okweon/CYPminer

  An Automated Cytochrome P450 Identification, Classification, and Data Analysis Tool for Genome Data Sets Across Kingdoms

  Language:HTML21

• katerinavr/NDD

  Drug-Drug Interaction Predicting by Neural Network Using Integrated Similarity

  1