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#2622 - Saving to MOL 3000 cause template data loss that causes wrong export to HELM #2714

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merged 1 commit into from
Dec 27, 2024
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#2622 - Saving to MOL 3000 cause template data loss that causes wrong export to HELM #2714

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3 changes: 2 additions & 1 deletion api/tests/integration/ref/formats/ket_to_helm.py.out
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Original file line number Diff line number Diff line change
Expand Up @@ -7,7 +7,8 @@ helm_chem_rna.ket:SUCCEED
helm_chem_rna_hydro.ket:SUCCEED
helm_connetion_separator.ket:SUCCEED
helm_cycled_polymer.ket:SUCCEED
helm_fractional_ratio.ket FAILED : expected 'PEPTIDE1{(A:1.5+C:.1+G:3.)}$$$$V2.0', got 'PEPTIDE1{(A:1.5+C:0.1+G:3)}$$$$V2.0'
helm_different_id.ket:SUCCEED
helm_fractional_ratio.ket:SUCCEED
helm_mixed_base.ket:SUCCEED
helm_mixed_custom.ket:SUCCEED
helm_molecule_2418.ket:SUCCEED
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3 changes: 2 additions & 1 deletion api/tests/integration/tests/formats/ket_to_helm.py
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Expand Up @@ -48,13 +48,14 @@ def find_diff(a, b):
"dna_variants": "RNA1{[dR](C,G,T)P.[dR](A,C,G,T)}$$$$V2.0",
"rna_variants": "RNA1{R(A,G)P.R(G,T)P.R(A,C,G,T)}$$$$V2.0",
"helm_monomer_molecule": "PEPTIDE1{A}|PEPTIDE2{G}|CHEM1{[C(N[*:2])=C[*:1] |$;;_R2;;_R1$|]}$CHEM1,PEPTIDE1,1:R2-1:R1|PEPTIDE2,CHEM1,1:R2-1:R1$$$V2.0",
"helm_fractional_ratio": "PEPTIDE1{(A:1.5+C:.1+G:3.)}$$$$V2.0",
"helm_fractional_ratio": "PEPTIDE1{(A:1.5+C:0.1+G:3)}$$$$V2.0",
"helm_smiles": "PEPTIDE1{G.[[*:1]NC(C(=O)[*:2])C=O |$_R1;;;;;_R2;;$|].C}|PEPTIDE2{G.[[*:1]NC(C(=O)[*:2])C=O |$_R1;;;;;_R2;;$|].C}$$$$V2.0",
"helm_smiles_sugar": "RNA1{[C(C(CO[*:1])O[*:2])[*:3] |$;;;;_R1;;_R2;_R3$|](A)P}$$$$V2.0",
"helm_molecule_2418": "PEPTIDE1{A}|CHEM1{[C1C=CC=CC=1[*:1] |$;;;;;;_R1$|]}$PEPTIDE1,CHEM1,1:R1-1:R1$$$V2.0",
"helm_chem_rna_hydro": "CHEM1{[MCC]}|RNA1{R(U)P}$CHEM1,RNA1,1:pair-3:pair$$$V2.0",
"helm_monomer_molecule_direct": "PEPTIDE1{A}|CHEM1{[C(=C)N[*:1] |$;;;_R1$|]}$PEPTIDE1,CHEM1,1:R2-1:R1$$$V2.0",
"helm_unknown": "CHEM1{[C1([*:1])C([*:4])C([*:3])C1[*:2] |$;_R1;;_R4;;_R3;;_R2$|]}$$$$V2.0",
"helm_different_id": "PEPTIDE1{A}|RNA1{R(A)P}$$$$V2.0",
}

for filename in sorted(helm_data.keys()):
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