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Same ionizable site gets a very different pKa depending on distant, unrelated substituents

Status: Open.

#41In mayrf/pkasolver;

· blakerobertpeterson-commits opened on Aug 7, 2026

Cannot reproduce the result in pka_prediction.ipynb notebook

Status: Open.

#38In mayrf/pkasolver;

· LiuGaoyong opened on Jun 8, 2024

Using subprocess to run dimorphite_dl

Status: Open.

#37In mayrf/pkasolver;

· eladnoor opened on Jan 15, 2023

pka solver stops running on large librairies of compounds

Status: Open.

#35In mayrf/pkasolver;

· Tonylac77 opened on Aug 10, 2022

KeyError: 'GIN_p.convs.0.nn.lins.0.weight'

Status: Open.

#34In mayrf/pkasolver;

· rohanvarm opened on Aug 1, 2022