Drew Gibson's repositories
AllCCS
Source code of AllCCS. Prediction function was provided in AllCCS web server (http://allccs.zhulab.cn/).
basiccdkapp
Just some test use cases for the CDK
bodr
Blue Obelisk Data Repository - your one stop place of element and isotope data.
CCS-Compendium
CCS - United CCS Compendium
cdkdescui
CDK Descriptor GUI
dimorphite_dl
Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/
handson-ml3
A series of Jupyter notebooks that walk you through the fundamentals of Machine Learning and Deep Learning in Python using Scikit-Learn, Keras and TensorFlow 2.
practical-python
Practical Python Programming (course by @dabeaz)
pydata-book
Materials and IPython notebooks for "Python for Data Analysis" by Wes McKinney, published by O'Reilly Media
mordred
a molecular descriptor calculator
opsin
Open Parser for Systematic IUPAC Nomenclature. Chemical name to structure conversion
uvvisml
Predict optical properties of molecules with machine learning.
vimms
Repository for the Virtual Mass Spectrometry Code