Biotite 1.2 connects to the bioinformatics ecosystem with seamless interfaces to @rdkit.bsky.social, #PyMOL and @openmm.org. Below you see a simple MD simulation of lysozyme combining the interfaces to OpenMM and PyMOL. The full changelog is available at github.com/biotite-dev/... #Bioinformatics
Comparison of lDDT and pLDDT of a predicted structure model
Biotite 1.2 provides new tools for the evaluation of structure predictions, namely lDDT and TM-score.
Download of structure models from @ebi.embl.org #AlphaFold DB is also possible.
#Bioinformatics
Playing with the new WIP interface from @biotite.bsky.social to @rdkit.bsky.social. Here an AtomArray for a cyclotide protein was converted into a Mol object with a single function call. #Bioinformatics #Cheminformatics
Below you see the result of a custom structure homology search built with the new structural alphabets. The full example is available at www.biotite-python.org/latest/examp...
Biotite 1.1 is now out and unleashes Biotite's alignment functions on more data! Now you can use position-specific scoring matrices for sequence profiles and convert structures to structural alphabets, such as the popular Foldseek 3Di alphabet. github.com/biotite-dev/... #Bioinformatics
Biotite 1.0 has been finally released! A big thanks to all contributors who helped building this package! Besides the removal of deprecated API, this packages brings support for NumPy 2.x and a brand new documentation design: www.biotite-python.org.
