Pinned Repositories
ChemBondPy
ChemBondPy is a Python-based group of functions for generating and determining bonds in a wide variety of chemical compounds. Currently, it contains a function that determines bond length based on interatomic distance for organic, inorganic, metalorganic compounds, sandwich complexes, and biological compounds, which have been verified to 99% accuracy with 30,000 compounds in the NIST Webbook. Future plans include a GUI, descriptor/QSAR generator, import/export to/from Gaussian and MOL files, distance matrix conversion, etc.
CourseraLeaflet
CourseraRTidyData
Coursera Getting and Cleaning Data assignment
datasciencecoursera
datasharing
The Leek group guide to data sharing
davekuntz.github.io
ExData_Plotting1
Plotting Assignment 1 for Exploratory Data Analysis
MachineLearning
ProgrammingAssignment2
Repository for Programming Assignment 2 for R Programming on Coursera
RepData_PeerAssessment1
Peer Assessment 1 for Reproducible Research
davekuntz's Repositories
davekuntz/ChemBondPy
ChemBondPy is a Python-based group of functions for generating and determining bonds in a wide variety of chemical compounds. Currently, it contains a function that determines bond length based on interatomic distance for organic, inorganic, metalorganic compounds, sandwich complexes, and biological compounds, which have been verified to 99% accuracy with 30,000 compounds in the NIST Webbook. Future plans include a GUI, descriptor/QSAR generator, import/export to/from Gaussian and MOL files, distance matrix conversion, etc.
davekuntz/CourseraLeaflet
davekuntz/CourseraRTidyData
Coursera Getting and Cleaning Data assignment
davekuntz/datasciencecoursera
davekuntz/datasharing
The Leek group guide to data sharing
davekuntz/davekuntz.github.io
davekuntz/ExData_Plotting1
Plotting Assignment 1 for Exploratory Data Analysis
davekuntz/MachineLearning
davekuntz/ProgrammingAssignment2
Repository for Programming Assignment 2 for R Programming on Coursera
davekuntz/RepData_PeerAssessment1
Peer Assessment 1 for Reproducible Research