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an-introduction-to-interactive-programming-in-python-part_1

An Introduction to Interactive Programming in Python (Part 1)

an-introduction-to-interactive-programming-in-python-part_2

An Introduction to Interactive Programming in Python (Part 2) offered by Rice University.

automated-framework-for-qsar-model-building

combining-structural-and-bioactivity-descriptors

files and scripts used for the study

coursera

Java, Python - Courses that I took on www.coursera.org

coursera-algorithms

coursera-python-michigan4

Using Databases with Python

coursera-using-databases-with-python

Assignments in using databases with python -Python specification.

courses

Course materials for the Data Science Specialization: https://www.coursera.org/specialization/jhudatascience/1

data-science-your-way

Ways of doing Data Science Engineering and Machine Learning in R and Python

deltavina

DeltaVina scoring function

dockingml

A package for MD, Docking and Machine learning drug discovery pipeline

find_heteroaromatic_rings

Python/RDKit script that finds unique heteroaromatic rings in a list of SMILES strings

fpkit

FingerPrint Kit - Python-based cheminformatics package for fingerprint-related tasks

hbind

Calculates hydrogen-bond interaction tables for protein-small molecule complexes, based on protein PDB and protonated ligand MOL2 structure input. Raschka, Wolf, et al. (2018) J. Computer-Aided Molec. Design

interactive-programming-in-python-with-coursera

Mini projects Coursera Course 'Interactive Programming in Python'

mol-cycle-gan

Mol-CycleGAN - a generative model for molecular optimization

namd-replica

Replica-exchange tools for NAMD

ob-fragment-generation

plumed2

Development version of plumed 2

practical_cheminformatics_tutorials

Practical Cheminformatics Tutorials

python-data-structures-course

My solutions to the Python Data Structures course on Coursera

python-using-databases

Notes and solutions to the Using Databases with Python course on Coursera

python-web-data

My solutions to the Using Python to Access Web Data course on Coursera

pythonlearn-001

Programming for Everybody (Python) by Charles Severance

rdkit_blog

RDKit related blog posts, notebooks, and data.

reinvent-scaffold-decorator

A SMILES-based encoder-decoder architecture for molecular scaffold decoration

spark-py-notebooks

Apache Spark & Python (pySpark) tutorials for Big Data Analysis and Machine Learning as IPython / Jupyter notebooks

tutorial-namd

Run a molecular dynamics simulation using NAMD

ugm_2017

2017 RDKit UGM