From d9977f4da65481532386beede03249320f163de4 Mon Sep 17 00:00:00 2001 From: Valerij Talagayev Date: Mon, 4 Dec 2023 17:25:25 +0100 Subject: [PATCH] fixed pistackng error in rdkit 2D figure --- openmmdl/openmmdl_analysis/rdkit_figure_generation.py | 6 +++++- 1 file changed, 5 insertions(+), 1 deletion(-) diff --git a/openmmdl/openmmdl_analysis/rdkit_figure_generation.py b/openmmdl/openmmdl_analysis/rdkit_figure_generation.py index e491f7f6..ec1fbebe 100644 --- a/openmmdl/openmmdl_analysis/rdkit_figure_generation.py +++ b/openmmdl/openmmdl_analysis/rdkit_figure_generation.py @@ -120,6 +120,7 @@ def highlight_numbers(split_data, starting_idx): for item in split_data: + print(item) parts = item.split() protein_partner_name = parts[0] numeric_codes = parts[1:-1] @@ -178,8 +179,11 @@ def highlight_numbers(split_data, starting_idx): parts = item.split() protein_partner_name = parts[0] numeric_codes = parts[1:-1] + print(numeric_codes) interaction_type = parts[-1] - for code in numeric_codes: + split_codes = numeric_codes[0].split(',') + print(split_codes) + for code in split_codes: atom_index = int(code) complex_id = complex.select_atoms(f"id {atom_index}") for atom in complex_id: