471 Overview

Mug'00

February 22-25, 2000

Smi2gif now reads 2D coordinates!

smi2gif will now read in a TDT file with 2D coordinates and depict the structures from the 2D coordinates instead of calling dt_calcxy (daylight generated coordinates).

Cortisone Example Corisone

Daylight Depiction	2D coordinate depiction

For this example the TDT was:

$SMI<CC12CC(=O)C3C(CCC4=CC(=O)CCC34C)C2CCC1(O)C(=O)CO>2D<6.24,5.08,6.24,4.08,5.37,4.58,4.49,

4.03,3.62,4.53,4.49,3.03,5.37,2.53,5.37,1.50,4.49,1.00,3.64,1.50,2.77,1.00,1.89,1.50,1.00,1.00,1.89,2.53,2.77,

3.03,3.64,2.53,3.64,3.53,6.24,3.03,8.02,3.03,8.02,4.08,7.12,4.58,7.99,5.08,7.12,5.58,6.24,6.08,7.99,6.08,8.99,6.08>|

To generate the gif the TDT must be hexencoded and fed into the smi2gif shell script was the following :

	#!/bin/sh
	#
	# smi2gif -- draw wide color-on-black gif from SMILES or TDT 
	#
	
	# set up CX and DY environments, gif geometries

	. ./dcgi_env.sh
	
	# Possible colormode (-c) option values:
	# [ C(olor) | W(hite) | B(lack) ] O(n) [ B(lack) | W(hite) | P(aper) ]
	# e.g., COB, COW, COP, WOB, BOW, WOP, BOP

	# Possible colormode (-a) for ALAB values: 2,3,4,5,6,7,8,9,10
	# Default is a smiles, for tdt format us the -t option
	# 
	exec ./dcgi_smi2gif -t -w $DY_WIDE_WIDTH -h $DY_WIDE_HEIGHT -c COB $1