Config files for my GitHub profile.

Multational Energy Landscape Trap

In silico protein engineering using Genetic Algorithms and pyRosetta

Our group's tools, gadgets and sorceries for molecular modeling, protein engineering, virtual screening and machine learning

A class with handy methods for preparing datasets of molecules for Machine Learning procedures

relA gene analysis

Makes pathogenicity prediction heatmaps from Rhapsody and AlphaMissense data

Results of the artemis variant

Fetches functional annotation, AlphaMissense Prediction and generates structures for variants on a VCF file

Benchmark alphamissense predictions against ClinVar

Just a repository containing my résumé

Fetches structures from the PDB and cuts them into single domain structures according to PFAM annotation

Scripts for consensus protein design using pyRosetta

Handy functions for protein design with pyRosetta

Useful machine learning code

A set of useful gromacs inputs for molecular dynamics simulations

Renumbers atoms in a molecule/residue using neighborhood coordinates

Calculates descriptors for an array of smiles using mordred

Extracts Murcko scaffolds from a set of molecules and counts scaffold frequencies

Creates a convex hull arround a training set and defines which observations from another set are within the hull