From tamasgunda@tigris.klte.hu Fri Nov 24 06:07:21 1995 Received: from tigris.klte.hu for tamasgunda@tigris.klte.hu by www.ccl.net (8.6.10/950822.1) id FAA17726; Fri, 24 Nov 1995 05:54:16 -0500 Message-Id: <199511241054.FAA17726@www.ccl.net> Received: from anti02 (anti02.chem.klte.hu) by tigris.klte.hu (MX V4.1 VAX) with SMTP; Fri, 24 Nov 1995 11:56:33 EST Sender: X-MX-Warning: Warning -- Invalid "From" header. From: "tamasgunda@tigris.klte.hu" To: chemistry@www.ccl.net Date: Fri, 24 Nov 1995 11:56:29 +1 Subject: Re: CCL:Convert 3D structure to 2D Priority: normal X-mailer: Pegasus Mail/Windows (v1.22) Hi netters, Arthur Wang wrote: > Are there any softwares whcih can convert 3D structures of small organic > compounds from, say, MOL2 or PDB format to comfortable 2D topological > structures? > > It is not a strange question. Maybe you will like to show a structure > derived from molecular modeling software on a piece of paper. In this > case, projection of the 3D structure does not work because it is not in > the favor of organic chemists. You can draw it by yourself but when there > are dozens of structures, it becomes a disturbing job. > > Any ideas? Thanks in advance. > I think the problem is the same as in the case of another quite often heard question: is there any program to convert a SMILES string back to graphical structure? Generally, how to draw/restore the structure from pure connectivity information, and in turn, the result should please the eyes of organic chemists. There are some programs, but as a whole, I am quite pessimistic. It can be done easily in the case of aniline or dodecylbromide, but how about a complicated natural product like taxol or strychnine or a cyclopeptide or a macrolid antibiotics? It is nearly impossible to create an algorithm which could figure out what kind of projection is the "desired" one. Maybe a program with an immense structural library could solve the majority of the cases. So I would be also glad to hear about such a program. Best wishes Tamas ************************************************************************ Tamas E. Gunda, Ph.D. phone: (+36-52) 316666 ext 2479 Research Group of Antibiotics fax : (+36-52) 310936 L. Kossuth University e-mail: tamasgunda@tigris.klte.hu POBox 36 H-4010 Debrecen Hungary ************************************************************************