Re: [Cdk-devel] [ cdk-Patches-2974675 ] R-group queries

[Egon W. <ego...@gm...>]

Hi Mark,

On Tue, Mar 30, 2010 at 2:09 PM, Mark Rijnbeek <ma...@eb...> wrote:
>> Any reason why you changed the data output in MDL files?
>>
>> -        writer.write("  CDK    ");
>> -        writer.write(new SimpleDateFormat("M/d/y,H:m",Locale.US).format(
>> -
>> Calendar.getInstance(TimeZone.getDefault()).getTime())
>> -        );
>> +        writer.write("  CDK     ");
>> +        writer.write(new
>> SimpleDateFormat("MMddyyHHmm").format(System.currentTimeMillis()));
>
> I made it conform the Symyx spec:
>
> This line has the format:
> IIPPPPPPPPMMDDYYHHmmddSSssssssssssEEEEEEEEEEEERRRRRR
> (FORTRAN: A2<--A8--><---A10-->A2I2<--F10.5-><---F12.5--><-I6-> )
> User's first and last initials (l), program name (P), date/time
> (M/D/Y,H:m), dimensional codes (d), scaling factors (S, s), energy (E)
> if modeling program input, internal registry number (R) if input through
> MDL form.
> A blank line can be substituted for line 2.

Ah, ic. Excellent! Good catch!

Would have been made sense to make that a separate patch, but thanx
for the fix anyway... I think we need a unit test for this...

The original three patches are pushed.

Egon


-- 
Post-doc @ Uppsala University
Proteochemometrics / Bioclipse Group of Prof. Jarl Wikberg
Homepage: http://egonw.github.com/
Blog: http://chem-bla-ics.blogspot.com/
PubList: http://www.citeulike.org/user/egonw/tag/papers