From jkl@ccl.net Tue Dec 22 06:04:17 1992 From: Jan Labanowski Date: Tue, 22 Dec 1992 11:04:17 -0500 Message-Id: <199212221604.AA04845@krakow.ccl.net> To: chemistry@ccl.net, sybyl@quant.chem.rpi.edu Subject: Cartesians-->SYBYL MOL files conversion Dear Netters, Some people asked for a program which converts a table of cartesian coordinates to a SYBYL MOLfile. The program q2m will do that (sometimes you need to correct the atom types, I do not check for aromaticity and other funny bonding situations. Program also does not know about formal charges on atoms). But I found it usefull to display molecules in SYBYL when I have only cartesian coordinates (e.g. from some quantum codes). I cannot give you a source code yet, but the binaries for CRAY-YMP, SiliconGraphics, RS6000 and SUN-SPACK are available. You can only get this program via anonymous ftp. If you really need the binary via e-mail, tell me and I will send you the uuencoded version. The ftp site is: www.ccl.net [128.146.36.48]. Login in as anonymous and give you e-mail address as password. The program is located in the directory /pub/chemistry/q2m The following files are there: bin subdirectory holds binary versions for different machines: (remember to set binary transfer when retrieving these files with ftp). 158432 Dec 22 11:23 q2m.cray.ymp (CRAY-YMP) 35896 Dec 22 11:21 q2m.rs6000 (RS6000) 75072 Dec 22 11:21 q2m.sgi (SiliconGraphics) 40960 Dec 22 11:21 q2m.sun-spark (Sun-Spark) doc subdirectory has documentation: 6779 Dec 22 11:29 q2m.ascii (Plain ASCII doc) 7429 Dec 22 11:28 q2m.man (processed by nroff -man, to use with UNIX) 19822 Dec 22 11:27 q2m.ps (PostScript version to print) 5762 Dec 22 11:27 q2m.troff (troff source for a man page) test subdirectory contains a few examples: 814 Dec 22 11:39 SAXYZ-B.MOL (resulting MOL file) 901 Dec 22 11:39 SAXYZ-B.dat (cartesian coordinates) 814 Dec 22 11:39 SCXYZ-B.MOL 1092 Dec 22 11:39 SCXYZ-B.dat 376 Dec 22 11:39 SCXYZSSS-B.MOL 390 Dec 22 11:39 SCXYZSSS-B.dat 706 Dec 22 11:39 SXYZM-B.MOL 950 Dec 22 11:39 SXYZM-B.dat 319 Dec 22 11:39 runexamples (script to run the examples) Jan Labanowski Ohio Supercomputer Center jkl@ccl.net