Skip to content

Commit

Permalink
#2427 - Import of unsplit monomers from HELM doesn't work (#2693)
Browse files Browse the repository at this point in the history
  • Loading branch information
AliaksandrDziarkach authored Dec 18, 2024
1 parent e142194 commit f540156
Show file tree
Hide file tree
Showing 5 changed files with 1,430 additions and 640 deletions.
1 change: 1 addition & 0 deletions api/tests/integration/ref/formats/helm_to_ket.py.out
Original file line number Diff line number Diff line change
Expand Up @@ -14,6 +14,7 @@ helm_rna_without_base.ket:SUCCEED
helm_simple_rna.ket:SUCCEED
helm_smiles.ket:SUCCEED
helm_smiles_sugar.ket:SUCCEED
helm_unsplit.ket:SUCCEED
Test 'CHEM1{[A6OH]}|PEPTIDE1{A}$CHEM1,PEPTIDE1,1:R2-3:R1$$$V2.0': got expected error 'Polymer 'PEPTIDE1' does not contains monomer with number 3.'
Test 'CHEM1{[A6OH]}|PEPTIDE1{A}$CHEM1,PEPTIDE1,1:R4-1:R1$$$V2.0': got expected error 'Unknown attachment point 'R4' in monomer A6OH'
Test 'CHEM1{[A6OH]}|PEPTIDE1{A}$CHEM10,PEPTIDE1,1:R2-1:R1$$$V2.0': got expected error 'Polymer 'CHEM10' not found.'
Expand Down
1 change: 1 addition & 0 deletions api/tests/integration/tests/formats/helm_to_ket.py
Original file line number Diff line number Diff line change
Expand Up @@ -44,6 +44,7 @@ def find_diff(a, b):
"helm_no_left_ap": "PEPTIDE1{[DACys].C}$$$$V2.0",
"helm_fractional_ratio": "PEPTIDE1{(A:1.5+C:0.1+G:3)}$$$$V2.0",
"helm_chem_rna_hydro": "CHEM1{[MCC]}|RNA1{R(U)P}$CHEM1,RNA1,1:pair-3:pair$$$V2.0",
"helm_unsplit": "RNA1{[5Br-dU]}$$$$V2.0",
}

lib = indigo.loadMonomerLibraryFromFile(
Expand Down
Loading

0 comments on commit f540156

Please sign in to comment.