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26 lines
588 B
Perl
26 lines
588 B
Perl
#!/usr/bin/perl
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use Chemistry::OpenBabel;
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my $obMol = new Chemistry::OpenBabel::OBMol;
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$obMol->NewAtom();
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$numAtoms = $obMol->NumAtoms(); # now 1 atom
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$obMol->NewAtom();
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$obMol->AddBond(1, 2, 1);
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$numBonds = $obMol->NumBonds(); # now 1 bond
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$obMol->Clear();
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my $obConversion = new Chemistry::OpenBabel::OBConversion;
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$obConversion->SetInAndOutFormats("smi", "mdl");
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$obConversion->ReadString($obMol, "C1=CC=CS1");
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$numAtoms = $obMol->NumAtoms(); # now 5 atoms
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$obMol->AddHydrogens();
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$numAtoms = $obMol->NumAtoms(); # now 9 atoms
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my $outMDL = $obConversion->WriteString($obMol);
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