Subject: CCL: Distance Geometry programs that read line notation

From: Tim Mitchell-1 <[email-masked]>
Date: 29 Nov 94 18:10:07 ES

Does anyone out there know of any distance geometry programs that can take line 
notation (smiles etc.) as input?  I believe Rubicon from Daylight is one -- I'd 
appreciate it if anyone knows about any others.

Thanks in advance ...... Tim.

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From: [email-masked] (Dr. David N. Haney)
Date: Tue, 29 Nov 1994 15:12:32 -0800 (PST)

> appreciate it if anyone knows about any others.

HINT provides (in addition to hydrophobicity calculation) an option 
for InsightII to convert SMILES to 2D structures.  The remaining tools
to convert 2D to 3D using DGII exist in InsightII/Sketch, and a more general
interface to DGII exists through the NMR interface from Biosym.

Similarly, Sybyl is interfaced to both Concord (for SMILES conversion)
and Diana (for distance geometry).  
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