Pinned Repositories
IUPAC_SMILES_plus
IUPAC SMILES+ Specification
EDirectChemInfo
NCBI EDirect Unix Tool Recipes - Mostly for PubChem and PubMed
retrosynthesis
Materials for teaching computer-assisted retrosynthesis.
UALIB_ScholarlyAPI_Cookbook
In progress Jupyter Book with Scholarly API programmatic code examples.
UALIB_Workshops
Supporting materials for UA Libraries selected workshops
ai4chem_course
copy of EPFL CH-457 "AI for chemistry"
CSN_tutorial
Jupyter Notebook Tutorials for Creating Chemical Space Networks
MATLAB-cheminformatics
A collection of MATLAB live scripts useful for compiling chemical data and literature.
python-novice-gapminder
Plotting and Programming in Python
vfscalfani's Repositories
vfscalfani/CSN_tutorial
Jupyter Notebook Tutorials for Creating Chemical Space Networks
vfscalfani/ai4chem_course
copy of EPFL CH-457 "AI for chemistry"
vfscalfani/MATLAB-cheminformatics
A collection of MATLAB live scripts useful for compiling chemical data and literature.
vfscalfani/python-novice-gapminder
Plotting and Programming in Python
vfscalfani/PythonDataScienceHandbook
Python Data Science Handbook: full text in Jupyter Notebooks
vfscalfani/rdkit
vfscalfani copy_The official sources for the RDKit library
vfscalfani/rdkit_draw2DG
A basic command line interface that uses RDKit to draw molecules from input SMILES.
vfscalfani/smiles2svg
vfscalfani/teletype_mols
A collection of scripts and references for printing molecules as ascii characters
vfscalfani/AIDD_RDKit_Tutorial_2021
Materials from the Intro to the RDKit tutorial at AIDD 2021
vfscalfani/asciiMol
Curses based ASCII molecule viewer for linux terminals.
vfscalfani/bodr
Blue Obelisk Data Repository - your one stop place of element and isotope data.
vfscalfani/CEX
Archive of Dave Weininger's CEX (Chemical EXchange)
vfscalfani/dissecting_hype
Code to accompany my blog post "Dissecting the Hype With Cheminformatics"
vfscalfani/EDirectCookbook
vfscalfani/jupyter-book
Create beautiful, publication-quality books and documents from computational content.
vfscalfani/LillyMol
LillyMol Public Code
vfscalfani/LillyMol_6_cmake
Fork of the official LillyMol, but builds on Ubuntu systems with cmake.
vfscalfani/markup_demo
Materials for demonstrating Markdown and reStructuredText basics
vfscalfani/matlab-novice-inflammation
Programming with MATLAB
vfscalfani/molhash
Create molecular hashes
vfscalfani/partialsmiles
A validating SMILES parser, with support for incomplete SMILES
vfscalfani/PubChemPy
Python wrapper for the PubChem PUG REST API.
vfscalfani/rdkit_bib
rdkit bibliography - references from the code and docs.
vfscalfani/rdkit_bookmarks
A place for saving some random RDKit code.
vfscalfani/rst_layouts
Repository for testing the creation of flyers, handouts, and posters written in reStructuredText
vfscalfani/shell-novice
The Unix Shell
vfscalfani/substrate-scope-plot
vfscalfani/UGM_2020
Materials from the (virtual) 2020 RDKit UGM
vfscalfani/yaz
Z39.50 toolkit for C