Pinned Repositories
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
camlcworkshop.github.io
Website of the CAMLC workshop
daily_scripts
Compilation of all the scripts I use daily in my research.
dithering_python
EDS_quantification
icons-for-chemists
iribirii
python_graphs
rmsd
Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format
smiles2svg
iribirii's Repositories
iribirii/smiles2svg
iribirii/icons-for-chemists
iribirii/dithering_python
iribirii/EDS_quantification
iribirii/camlc24.github.io
Website of the CAMLC24 workshop
iribirii/python_graphs
iribirii/rmsd
Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format
iribirii/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
iribirii/daily_scripts
Compilation of all the scripts I use daily in my research.
iribirii/iribirii
iribirii/iribirii.github.io
Personal webpage
iribirii/soap_simulation
Small simulations that were created to visualise how viruses are dissolved by soap
iribirii/soapvscovid.github.io
iribirii/stk
A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
iribirii/The-Python-Graph-Gallery
A website displaying hundreds of charts made with Python
iribirii/v
A simple X11 molecular viewer
iribirii/xyz2svg
A lightweight script to make vector images of molecules
iribirii/zmk-config-corneview