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From: Yesipenko A. <esi...@if...> - 2007-05-17 09:27:21
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I convert SMI string into MOL (or MDL) format on Perl. The convertion =
runs normally, but in result mol-format all coordinates (x, y and z) of =
all atoms are (0,0,0). Why?
Scipt:
---------
my $obMol =3D new Chemistry::OpenBabel::OBMol;
my $obConv =3D new Chemistry::OpenBabel::OBConversion;
$obConv->SetInAndOutFormats("smi","mdl");
$obConv->ReadString($obMol,$FORM{'smlout'});
$molstr =3D $obConv->WriteString($obMol);
---------
Input SMI strintg ($FORM{'smlout'}) is : C1CCC1
Output MOL format (value $molstr) is :
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OpenBabel0512D
4 4 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0
1 4 1 0 0 0
1 2 1 0 0 0
2 3 1 0 0 0
3 4 1 0 0 0
M END
---------
Best regards,
Alex Yesipenko
esi...@if...
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