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DatasetBuilder() fails to correctly read in Urey-Bradley bonds from CHARMM generated topology

Status: Open.

#50 In graeter-group/grappa;

· arnosschnizler opened on Mar 20, 2026

fix grappa install in the colab notebook "Grappa-dataset.ipynb" linked in the README.txt

Status: Open.

#48 In graeter-group/grappa;

· emerbitz opened on Nov 11, 2025

Parameterizing the systems with non standard residues

Status: Open.

#42 In graeter-group/grappa;

· ImeCMR opened on Oct 8, 2025

get_subtopology function missing when parameterize openmm system

Status: Open.

#39 In graeter-group/grappa;

· HaoLan-compchem opened on Oct 2, 2025

deprication: pkg_resources

Status: Open.

#38 In graeter-group/grappa;

· KRiedmiller opened on Aug 6, 2025

remove deprecated gromacsgrappa charge_model

Status: Open.

#31 In graeter-group/grappa;

· ehhartmann opened on Feb 10, 2025