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berufspraktikum

Berufspraktikum Humboldt-Universität Molecular Biophysics

biopandas

Working with molecular structures in pandas DataFrames

biopython

Official git repository for Biopython (originally converted from CVS)

bravado

Bravado is a python client library for Swagger 2.0 services

covid19

COVID-19 main protease: Ligands from similar binding sites

dissertation_notebooks

Notebooks to generate dissertation figures

dynophores-feedstock

A conda-smithy repository for dynophores.

flutype-task

gh_image_render

Test if images are rendered on GH

kissim-feedstock

A conda-smithy repository for kissim.

masif

MaSIF- Molecular surface interaction fingerprints. Geometric deep learning to decipher patterns in molecular surfaces.

molpy

Molecule manipulation package (MolSSi workshop)

nglview

Jupyter widget to interactively view molecular structures and trajectories

opencadd-feedstock

A conda-smithy repository for opencadd.

periodic-table

procare

ProCare: A Point Cloud Registration Approach to Align Protein Cavities

pymolmeetsbinder

Run PyMol from Jupyter notebook (on Binder)

software-development

A primer on software development best practices for computational chemistry

staged-recipes

A place to submit conda recipes before they become fully fledged conda-forge feedstocks

teachopencadd

TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data

teachopencadd-binder-t001

teachopencadd-feedstock

A conda-smithy repository for teachopencadd.

teachopencadd-notebook

test

Test

ugm_2019

ugm_2020

Materials from the (virtual) 2020 RDKit UGM

ugm_2021

Materials from the (virtual) 2021 RDKit UGM

volkamerlab_org

Hugo website for volkamerlab.org [WIP]