nbehrnd's repositories
markdownlint
Markdown lint tool
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.
mctc-lib
Modular computation tool chain library
LillyMol_6_cmake
Fork of the official LillyMol, but builds on Ubuntu systems with cmake.
conformer-scoring
Data and scripts relevant to an evaluation of force field methods for conformer scoring
RegioSQM
A quick prediction of selectivities for the electrophilic substitution of homo- & heteroaromatic systems (Kromann et al., 2018ChemSci660 (http://dx.doi.org/10.1039/C7SC04156J) now ported to Python3.
xyz2mol_b
based on a structure provided as .xyz file, attempt the generation of a .sdf block
move2archive
Managing event-related files in a folder hierarchy like "<ARCHIVE>/2013/2013-05-17 Event name/"
DEK_VS_svg
An Anki deck about DEK, a form of German stenography, built with public domain .svg illustrations found in wikimedia
datawarrior_conformer_filter
retrieve low-energy conformers generated by DataWarrior
datawarrior_conformer_export
Eventually export the conformation in DataWarrior's 3D structure window as .sdf
datawarrior_clustersort
sort DataWarrior clusters and relabel their molecules accordingly
Hirshfeld_surfaces_fingerprint
Normalization of Hirshfeld surface fingerprint maps, quantification and display of pairwise differences of them.
pandoc_action_test
Use of the "long usage" example
smi2png
Trivial smiles viewer. Uses RDKit to generate a .png depiction, which is sent to eog for viewing. Linux.
Lilly-Medchem-Rules
Implementation of Lilly Medchem Rules - J. Med. Chem. 2012, 55, 9763-9772
genspir
Function to generate almost uniformly points on a sphere
OctaveTutorial
This is the code used in my Learn Octave in One Video Tutorial
Tautobase
Contains relevant project files to publicly available tautomer database "Tautobase" for DataWarrior
learnxinyminutes-pdf
:books: Learn X in Y minutes as PDF
partialsmiles
A validating SMILES parser, with support for incomplete SMILES
openbabel_errorfilter
remove SMILES strings problematic to OpenBabel from a list
Jmol_InChI_roundtrip
Departing from multimodel .sdf, are Jmol's SMILES/InChI invariant of an InChI roundtrip?
inchi_roundtrip
monitor .sdf -> inchi -> .sdf round trip edit
appendfilename
Intelligent appending text to file names, considering file extensions and file tags
PubChemPy
Python wrapper for the PubChem PUG REST API.
InChi_problem_DW
temporary repository to resolve problematic differences assigning InChi (and InChiKey) by OpenBabel vs. DataWarrior
Einfuehrung_in_Unix
Begleitmaterial zu meinem Unix Tutorial (Deutsch)