From owner-chemistry -A_T- ccl.net Sat Nov 19 22:53:00 2005 From: "Joseph Durant jdurant(-)mdl.com" To: CCL Subject: CCL: info about .MOL files needed Message-Id: <-30009-051119223944-22198-Hiv6vg1RLXV8xhZifM02zg{}server.ccl.net> X-Original-From: Joseph Durant Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Sat, 19 Nov 2005 18:42:46 -0800 MIME-Version: 1.0 Sent to CCL by: Joseph Durant [jdurant-*-mdl.com] Hi Roman, The molfile format is described in this document: http://www.mdl.com/solutions/white_papers/ctfile_formats.jsp Note that there are two styles of molfiles, V2000 and V3000; you should be sure that your parser can handle both (V3000 is used to support enhanced stereochemistry and a number of other advanced features). MDL doesn't have a free parser available (direct complaints to the sales reps, not to me). Joe Roman Garcia nykros]|[gmail.com wrote: > Sent to CCL by: Roman Garcia [nykros|,|gmail.com] > ------=_Part_15806_31969803.1132417002248 > Content-Type: text/plain; charset=ISO-8859-1 > Content-Transfer-Encoding: quoted-printable > Content-Disposition: inline > > Hi, > I=B4m new to CCL, sorry if this question has been previously answered, bu= > t > CCL search capabilities seems to be disabled. I would like to know if anyon= > e > can help me: I need the specification of .MOL files to build a parser to > extract molecule information. Is there a free parser available? > Any usefull information will be apreciated. > Thank you in advance. Roman Garcia. > > ------=_Part_15806_31969803.1132417002248 > Content-Type: text/html; charset=ISO-8859-1 > Content-Transfer-Encoding: quoted-printable > Content-Disposition: inline > >
Hi,
>
 
>
  I=B4m new to CCL, sorry if this question has been previously an= > swered, but CCL search capabilities seems to be disabled. I would= > like to know if anyone can help me: I need the specificatio= > n of .MOL files to build a parser to extract molecule information. Is there= > a free parser available? >
>
  Any usefull information will be apreciated.
>
 
>
  Thank you in advance. Roman Garcia.
>
 
> > ------=_Part_15806_31969803.1132417002248--> > > -- Joe Durant jdurant-$-mdl.com Elsevier MDL 14600 Catalina Street, San Leandro, CA 94577 voice: (510) 357-2222 x 1331 or (510) 895-1313 FAX: (510) 614-3630 -------------- "In the Neolithic the older you were, the more important you were, and thus logically the dead were the most important of all." Andrew Selkirk