From owner-chemistry@ccl.net Wed Jan 11 21:41:01 2006 From: "Jonathan Brecher jsb-#-cambridgesoft.com" To: CCL Subject: CCL: [CCL] Re: CCL: Available name-to-structure programs Message-Id: <-30467-060111210724-5893-IX+YKBGHv7Wf/+0/C13s6g(!)server.ccl.net> X-Original-From: Jonathan Brecher Content-Type: text/plain; charset="us-ascii" Date: Wed, 11 Jan 2006 21:07:09 -0500 Mime-Version: 1.0 Sent to CCL by: Jonathan Brecher [jsb*|*cambridgesoft.com] Also CambridgeSoft's Name=Struct (available in batch and non-batch versions). Information on the batch version is at http://products.cambridgesoft.com/ProdInfo.cfm?pid=326 I obviously have opinions on the three products, but if you want some useful advice, my suggestion is that you don't take anyone's advice, including mine. Assuming that you are interested in running the software over your own database, the only thing that really matters is how it will fare on the names you actually have. All software has limitations. For example, one specific limitation of CambridgeSoft's software is that it doesn't handle cubane nomenclature. If you happen to have a database of 100,000 cubane derivatives, it doesn't matter how good our software is in the abstract -- it's guaranteed to do you no good at all. (I don't know offhand if any other software handles cubanes, or if your database includes any; that's just an example.) You really need to test how the software handles the data you actually care about, and nobody else can tell you that. You should get demos of all three and try them yourself. Jonathan Brecher CambridgeSoft Corporation jsb===cambridgesoft.com >Sent to CCL by: "Dennis G. Sprous" [dennis.sprous:+:linguagen.com] > >Greetings All: > >I am interested in name-to-structure conversion programs for databases. >The available programs I am aware of are: > >OpenEyes Lexichem name2mol >ACDLabs Name to Structure Batch > >I realize this is a very difficult problem and I am interested in >users experiences with both of these and any other programs that are >available.