kyhelal

kyhelal's Stars

• deepchem/deepchem

  Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

  Language:Python5.7k1.7k

• Team-SKI/snippets

  Snippets for common computer-aided drug design tasks

  Language:Jupyter Notebook105

• Mishima-syk/py4chemoinformatics

  Python for chemoinformatics

  Language:Jupyter Notebook22392

• crcollins/molml

  A library to interface molecules and machine learning.

  Language:Python6517

• iwatobipen/chemo_info

  Language:Jupyter Notebook3219

• plotly/react-chart-editor

  Customizable React-based editor panel for Plotly charts

  Language:JavaScript509108

• lewisacidic/scikit-chem

  A high level cheminformatics package for the Scientific Python stack, built on RDKit.

  Language:Python6413

• keiserlab/e3fp

  3D molecular fingerprints

  Language:Python12433

• samoturk/cheminf-notebooks

  Different useful and less useful cheminformatics related notebooks

  Language:Jupyter Notebook75

• iwatobipen/playground

  Language:Jupyter Notebook3715

• lmmentel/awesome-python-chemistry

  A curated list of Python packages related to chemistry

  1.2k216

• DmitryUlyanov/Multicore-TSNE

  Parallel t-SNE implementation with Python and Torch wrappers.

  Language:C++1.9k229

• OpenMS/Tutorials

  Tutorials as used in the user meetings. (Please assign a git tag for the revision used for the UM)

  Language:TeX1319

• andy-d-palmer/pyMS

  tools for manipulating mass spectra in python

  Language:Python86

• pymzml/pymzML

  pymzML - an interface between Python and mzML Mass spectrometry Files

  Language:Python16592

• OpenMS/OpenMS

  The codebase of the OpenMS project

  Language:C++479318

• delton137/Machine-Learning-Energetic-Molecules-Notebooks

  Python Jupyter Notebooks to reproduce the results in our paper, "Applying machine learning techniques to predict the properties of energetic materials"

  Language:Jupyter Notebook2010

• aspuru-guzik-group/ORGANIC

  Code repo for optimizing distributions of molecules.

  Language:Jupyter Notebook12863

• connorcoley/retrosim

  Language:Jupyter Notebook8514

• connorcoley/rexgen_direct

  Template-free prediction of organic reaction outcomes

  Language:Jupyter Notebook15169

• rdkit/knime-rdkit

  The RDKit nodes for the KNIME Analytics Platform

  Language:Java2614

• nuitrcs/databases_workshop

  RCS Intro to Databases workshop materials

  Language:Jupyter Notebook3223

• nuitrcs/pythonworkshops

  Materials for Python workshops

  Language:CSS4521

• schrodinger/schrodingerdeepchem

  Deep-learning models for Drug Discovery and Quantum Chemistry

  Language:Python277

• lilleswing/deepchem-slim

  DeepChem With Only Small Molecule Code

  Language:Python3

• BarathiGanesh-HB/Deep_Learning_Workshop

  Deep Learning Workshop Materials

  Language:Jupyter Notebook28

• BarathiGanesh-HB/DeepChem-Workshop

  DeepChem 2017: Deep Learning & NLP for Computational Chemistry, Biology & Nano-materials

  Language:Jupyter Notebook2310

• MDAnalysis/WorkshopHackathon2018

  Materials, issues and things for the 2018 Workshop and Hackathon

  Language:Jupyter Notebook1424