Pinned Repositories
appendfilename
Intelligent appending text to file names, considering file extensions and file tags
aRMSD
Pairwise structural comparison of .xyz, a fork of aRMSD to work without PyInstaller in Linux. Note the project «aRMSD-minimalWindowsSupport», too.
aRMSD-compiler
Since the original compile_aRMSD.py for Windows in aRMSD/aRMSD seems to be broken, a correction with flake8/pylint and http://pep8online.com. Comments by testers are welcome.
bader_article
«Putting Fortran's object-related features to practical use» a draft prepared by the late Reinhold Bader (1966-2024)
datawarrior_saturate_Murcko_scaffolds
Artifical "saturation" of Bemis-Murcko scaffolds retrieved with DataWarrior.
date2name
Handling time-stamps and date-stamps in file names
DEK_VS_svg
An Anki deck about DEK, a form of German stenography, built with public domain .svg illustrations found in wikimedia
moreland-gnuplot-palettes
A reformat of Kenneth Moreland's color palettes to work with them in gnuplot.
pdf_rewriter
Optimize .pdf by «reprint to pdf» by ghostcript in color, or gray; if present, text layer, internal crosslinks (e.g., TOC) and hyperlinks (e.g., to websites) may be preserved.
xyz2pov
Converts .xyz coordinate files to povray scenes
nbehrnd's Repositories
nbehrnd/bader_article
«Putting Fortran's object-related features to practical use» a draft prepared by the late Reinhold Bader (1966-2024)
nbehrnd/datawarrior_saturate_Murcko_scaffolds
Artifical "saturation" of Bemis-Murcko scaffolds retrieved with DataWarrior.
nbehrnd/appendfilename
Intelligent appending text to file names, considering file extensions and file tags
nbehrnd/date2name
Handling time-stamps and date-stamps in file names
nbehrnd/commitizen
Create committing rules for projects :rocket: auto bump versions :arrow_up: and auto changelog generation :open_file_folder:
nbehrnd/depict
SMILES Depiction Generator
nbehrnd/filetags
Management of simple tags within file names
nbehrnd/forimage
A Fortran library for reading and writing images. Please note that ForImage is currently under development.
nbehrnd/Fortran-packages-list
List of projects that can be built with the Fortran Package Manager
nbehrnd/Fortran-related-books
Books with Fortran code, other than textbooks
nbehrnd/fprettify
auto-formatter for modern fortran source code
nbehrnd/fragments
Molecular fragments and inorganic ligands for rapidly building structures
nbehrnd/free-science-books
Inspired by free-programming-books, here's free-science-books
nbehrnd/githug
Git your game on!
nbehrnd/githug-walkthrough
solution key to githug
nbehrnd/guess-filename.py
Derive a file name according to old file name cues and/or PDF file content
nbehrnd/ITKAdaptiveDenoising
nbehrnd/learnxinyminutes-docs
Code documentation written as code! How novel and totally my idea!
nbehrnd/Lilly-Medchem-Rules
Implementation of Lilly Medchem Rules - J. Med. Chem. 2012, 55, 9763-9772
nbehrnd/mctc-lib
Modular computation tool chain library
nbehrnd/mopac
Molecular Orbital PACkage
nbehrnd/move2archive
Managing event-related files in a folder hierarchy like "<ARCHIVE>/2013/2013-05-17 Event name/"
nbehrnd/openbabel
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
nbehrnd/pandoc
Universal markup converter
nbehrnd/Setzer
LaTeX editor written in Python with Gtk
nbehrnd/shell-novice
The Unix Shell
nbehrnd/two.avogadro.cc
Documentation and development website for Avogadro2
nbehrnd/webpage
New Fortran webpage
nbehrnd/WebPlotDigitizer
HTML5 based online tool to extract numerical data from plot images.
nbehrnd/xyz2mol
Converts an xyz file to an RDKit mol object