On Jul 23, 2014, at 10:26 PM, Abhik Seal wrote:
> I have a sdf file attached(2 molecules only)
What you have isn't an SD file. It's missing a line in the header block.
The header block is supposed to contain three lines. I quote from the
specification:
> Line 1: Molecule name. This line is unformatted, but like all other lines in
> a molfile may not extend beyond column 80. If no name is available, a blank
> line must be present.
> Line 2: User's first and last initials (I), program name (P) ....
> blank line can be substituted for line 2.
> Line 3: A line for comments. If no comment is entered, a blank line must be
> present.
Your file, which starts with (I've numbered the lines)
1:compound 1
2:
3:46 47 0 0 1 0 0 0 0 0999 V2000
4: 15.9666 -18.9599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5: 15.9337 -17.5704 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
needs one extra line before it gets to the counts line.
Cheers,
Andrew
[email protected]
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