Re: CCL:Convert 3D structure to 2D



 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
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    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 (+ at +)
 tigris.klte.hu
    POBox 36
    H-4010 Debrecen
    Hungary
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