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28 lines
560 B
PHP
28 lines
560 B
PHP
<?php
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include_once '/usr/local/lib/openbabel.php';
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$obMol = new OBMol;
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$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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$obConversion = new OBConversion;
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$obConversion->SetInAndOutFormats("smi", "svg");
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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 = $obMol->NumAtoms(); # now 9 atoms
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$outMDL = $obConversion->WriteString($obMol);
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echo $outMDL
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?>
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