iribirii Goto Github PK
Name: Inigo Iribarren Aguirre
Type: User
Bio: Computational chemistry PhD student at Trinity College Dublin.
Inigo Iribarren Aguirre's Projects
aqme
Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and command lines, including: 1) RDKit- and CREST-based conformer generation, 2) QM input file creation, 3) post-processing of QM output files, 4) generation of xTB, DFT and RDKit descriptors. https://aqme.readthedocs.io
camlc24.github.io
Website of the CAMLC24 workshop
daily_scripts
Compilation of all the scripts I use daily in my research.
dithering_python
eds_quantification
icons-for-chemists
iribirii
iribirii.github.io
Personal webpage
python_graphs
rmsd
Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format
smiles2svg
soap_simulation
Small simulations that were created to visualise how viruses are dissolved by soap
soapvscovid.github.io
stk
A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
the-python-graph-gallery
A website displaying hundreds of charts made with Python
v
A simple X11 molecular viewer
xyz2svg
A lightweight script to make vector images of molecules
zmk-config-corneview
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