From owner-chemistry@ccl.net Sun Apr 2 01:33:00 2006 From: "Zaki Safi zaki.safi~~gmail.com" To: CCL Subject: CCL: software to convert name into structure Message-Id: <-31384-060401145832-11668-0T/10aKR91ITypyo7sFl7A.@.server.ccl.net> X-Original-From: "Zaki Safi" Content-Type: multipart/alternative; boundary="----=_Part_4042_13302835.1143917597764" Date: Sat, 1 Apr 2006 20:53:17 +0200 MIME-Version: 1.0 Sent to CCL by: "Zaki Safi" [zaki.safi- -gmail.com] ------=_Part_4042_13302835.1143917597764 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: base64 Content-Disposition: inline VG8gKlNoaXJlZW4gQWxmYWxhaCBzaGlyZWVuLmFsZmFsYWggKgoqVHJ5IHdpdGggQ1MgQ2VobSBv ZmZpY2UgcHJvZ3JhbSBwcm9ncmFtLiBJdCBpcyBzaW1wbHkgYSBjaGVtIGRyYXcgcHJvZ3JhbS4q CioqCgoKT24gNC8xLzA2LCBTaGlyZWVuIEFsZmFsYWggc2hpcmVlbi5hbGZhbGFoICogeWFob28u Y29tIDwKb3duZXItY2hlbWlzdHJ5QGNjbC5uZXQ+IHdyb3RlOgo+Cj4gU2VudCB0byBDQ0wgYnk6 IFNoaXJlZW4gQWxmYWxhaCBbc2hpcmVlbi5hbGZhbGFoIH4geWFob28uY29tXQo+IC0tMC0xNTY4 OTQwNjU5LTExNDM5MDk1NjQ9Ojc1NTMwCj4gQ29udGVudC1UeXBlOiB0ZXh0L3BsYWluOyBjaGFy c2V0PWlzby04ODU5LTEKPiBDb250ZW50LVRyYW5zZmVyLUVuY29kaW5nOiA4Yml0Cj4KPiBEZWFy IENDTCB1c2VycywKPiBJIGFtIHdvbmRlcmluZyBpZiB0aGVyZSBpcyBhIGZyZWUgc29mdHdhcmUg dGhhdCBjYW4gY29udmVydCB0aGUgbmFtZSBvZiBhCj4gY29tcG91bmQgaW50byBjaGVtaWNhbCBz dHJ1Y3R1cmUuIEkgYW0gYXdhcmUgb2YgdGhlIHB1YmNoZW0gYnV0IGl0IGp1c3QKPiBnaXZlcyB0 aGUgc3RydWN0dXJlIGluIGltYWdlIGZvcm1hdC4gSSBhbSB3b25kZXJpbmcgaWYgdGhlcmUgaXMg YSBmcmVlCj4gc29mdHdhcmUgdGhhdCBjYW4gY29udmVydCB0aGUgbmFtZSBpbnRvIHN0cnVjdHVy ZSB3aXRoIGEgZm9ybWF0IHRoYXQKPiBoeXBlcmNoZW0gKGZvciBleGFtcGxlKSBvciBhbnkgb3Ro ZXIgbW9sZWN1bGFyIGJ1aWxkaW5nIHNvZnR3YXJlIGNhbiByZWFkLgo+Cj4gVGhhbmtzIGluIGFk dmFuY2UuCj4KPgo+Cj4KPgo+ICoqKioqKioqKioqKioqKioqKioqKioqKioqKioqKioqKioqKioq Cj4gU2hlcmluIEFsZmFsYWgKPiBQaEQgU3R1ZGVudAo+IFRoZW9yZXRpY2FsIENoZW1pc3QKPiBD aGVtaXN0cnkgRGVwYXJ0bWVudAo+IEFsUXVkcyBVbml2ZXJzaXR5Cj4gKioqKioqKioqKioqKioq KioqKioqKioqKioqKioqKioqKioqKioKPgo+IC0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0t LS0tLQo+IE5ldyBZYWhvbyEgTWVzc2VuZ2VyIHdpdGggVm9pY2UuIENhbGwgcmVndWxhciBwaG9u ZXMgZnJvbSB5b3VyIFBDIGFuZCBzYXZlCj4gYmlnLgo+IC0tMC0xNTY4OTQwNjU5LTExNDM5MDk1 NjQ9Ojc1NTMwCj4gQ29udGVudC1UeXBlOiB0ZXh0L2h0bWw7IGNoYXJzZXQ9aXNvLTg4NTktMQo+ IENvbnRlbnQtVHJhbnNmZXItRW5jb2Rpbmc6IDhiaXQKPgo+IDxESVY+RGVhciBDQ0wgdXNlcnMs PC9ESVY+ICA8RElWPkkgYW0gd29uZGVyaW5nIGlmIHRoZXJlIGlzIGEgZnJlZQo+IHNvZnR3YXJl IHRoYXQgY2FuIGNvbnZlcnQgdGhlIG5hbWUgb2YgYSBjb21wb3VuZCBpbnRvIGNoZW1pY2FsIHN0 cnVjdHVyZS4gSQo+IGFtIGF3YXJlIG9mIHRoZSBwdWJjaGVtIGJ1dCBpdCBqdXN0IGdpdmVzIHRo ZSBzdHJ1Y3R1cmUgaW4gaW1hZ2UgZm9ybWF0LiBJCj4gYW0gd29uZGVyaW5nIGlmIHRoZXJlIGlz IGEgZnJlZSBzb2Z0d2FyZSB0aGF0IGNhbiBjb252ZXJ0IHRoZSBuYW1lIGludG8KPiBzdHJ1Y3R1 cmUmbmJzcDt3aXRoIGEgZm9ybWF0IHRoYXQgaHlwZXJjaGVtIChmb3IgZXhhbXBsZSkmbmJzcDtv ciBhbnkgb3RoZXIKPiBtb2xlY3VsYXIgYnVpbGRpbmcgc29mdHdhcmUgY2FuIHJlYWQuPC9ESVY+ ICA8RElWPiZuYnNwOzwvRElWPiAgPERJVj5UaGFua3MKPiBpbiBhZHZhbmNlLgo+IDwvRElWPiAg PERJVj4mbmJzcDs8L0RJVj4gIDxESVY+Jm5ic3A7PC9ESVY+ICA8RElWPiZuYnNwOzwvRElWPjxC Uj48QlI+KioqKioqKioqKioqKioqKioqKioqKioqKioqKioqKioqKioqKioKPiA8QlI+U2hlcmlu IEFsZmFsYWggPEJSPlBoRCBTdHVkZW50IDxCUj5UaGVvcmV0aWNhbCBDaGVtaXN0IDxCUj5DaGVt aXN0cnkKPiBEZXBhcnRtZW50IDxCUj5BbFF1ZHMgVW5pdmVyc2l0eQo+IDxCUj4qKioqKioqKioq KioqKioqKioqKioqKioqKioqKioqKioqKioqKjxwPgo+ICAgICAgICAgICAgICAgIDxociBzaXpl PTE+TmV3IFlhaG9vISBNZXNzZW5nZXIgd2l0aCBWb2ljZS4gPGEgaHJlZj0iCj4gaHR0cDovL3Vz LnJkLnlhaG9vLmNvbS9tYWlsX3VzL3RhZ2xpbmVzL3Bvc3RtYW41LypodHRwOi8vdXMucmQueWFo b28uY29tL2V2dD0zOTY2Ni8qaHR0cDovL2JldGEubWVzc2VuZ2VyLnlhaG9vLmNvbSI+Q2FsbAo+ IHJlZ3VsYXIgcGhvbmVzIGZyb20geW91ciBQQzwvYT4gYW5kIHNhdmUgYmlnLgo+IC0tMC0xNTY4 OTQwNjU5LTExNDM5MDk1NjQ9Ojc1NTMwLS0KPgo+Cj4KPiAtPSBUaGlzIGlzIGF1dG9tYXRpY2Fs bHkgYWRkZWQgdG8gZWFjaCBtZXNzYWdlIGJ5IHRoZSBtYWlsaW5nIHNjcmlwdCA9LQo+IFRvIHJl Y292ZXIgdGhlIGVtYWlsIGFkZHJlc3Mgb2YgdGhlIGF1dGhvciBvZiB0aGUgbWVzc2FnZSwgcGxl YXNlIGNoYW5nZQo+IHRoZSBzdHJhbmdlIGNoYXJhY3RlcnMgb24gdGhlIHRvcCBsaW5lIHRvIHRo ZSBAIHNpZ24uIFlvdSBjYW4gYWxzbwo+IGxvb2sgdXAgdGhlIFgtT3JpZ2luYWwtRnJvbTogbGlu ZSBpbiB0aGUgbWFpbCBoZWFkZXIuCj4KPiBFLW1haWwgdG8gc3Vic2NyaWJlcnM6IENIRU1JU1RS WUBjY2wubmV0IG9yIHVzZToKPiAgICAgIGh0dHA6Ly93d3cuY2NsLm5ldC9jZ2ktYmluL2NjbC9z ZW5kX2NjbF9tZXNzYWdlCj4KPiBFLW1haWwgdG8gYWRtaW5pc3RyYXRvcnM6IENIRU1JU1RSWS1S RVFVRVNUQGNjbC5uZXQgb3IgdXNlCj4gICAgICBodHRwOi8vd3d3LmNjbC5uZXQvY2dpLWJpbi9j Y2wvc2VuZF9jY2xfbWVzc2FnZQo+Cj4gU3Vic2NyaWJlL1Vuc3Vic2NyaWJlOgo+ICAgICAgaHR0 cDovL3d3dy5jY2wubmV0L2NoZW1pc3RyeS9zdWJfdW5zdWIuc2h0bWwKPgo+IEJlZm9yZSBwb3N0 aW5nLCBjaGVjayB3YWl0IHRpbWUgYXQ6IGh0dHA6Ly93d3cuY2NsLm5ldAo+Cj4gSm9iOiBodHRw Oi8vd3d3LmNjbC5uZXQvam9icwo+IENvbmZlcmVuY2VzOiBodHRwOi8vc2VydmVyLmNjbC5uZXQv Y2hlbWlzdHJ5L2Fubm91bmNlbWVudHMvY29uZmVyZW5jZXMvCj4KPiBTZWFyY2ggTWVzc2FnZXM6 IGh0dHA6Ly93d3cuY2NsLm5ldC9odGRpZyAgKGxvZ2luOiBjY2wsIFBhc3N3b3JkOiBzZWFyY2gp Cj4KPiBJZiB5b3VyIG1haWwgYm91bmNlcyBmcm9tIENDTCB3aXRoIDUuNy4xIGVycm9yLCBjaGVj azoKPiAgICAgIGh0dHA6Ly93d3cuY2NsLm5ldC9zcGFtbWVycy50eHQKPgo+IFJURkk6IGh0dHA6 Ly93d3cuY2NsLm5ldC9jaGVtaXN0cnkvYWJvdXRjY2wvaW5zdHJ1Y3Rpb25zLwo+Cj4gLSstKy0r LSstKy0rLSstKy0rLSstKy0rLSstKy0rLSstKy0rLSstKy0rLSstKy0rLSstKy0rLSstKy0rLSst Ky0rLSstKy0rCj4KPgo+Cj4KCgotLQo9PT09PT09PT09PT09PT09PT09PT09PT09PT09PT09PT09 PT09PT09PT09CkRyLiBaYWtpIFNhZmkKQXNzaXN0YW50IFByb2YuIG9mIFF1YW50dW0gQ2hlbWlz dHJ5CkNoZW1pc3RyeSBEZXBhcnRtZW50LCBGYWN1bHR5IG9mIFNjaWVuY2UKQWwtQXpoYXIgVW5p dmVyc2l0eSAtIEdhemEKR2F6YSwgUGFsZXN0aW5lCg== ------=_Part_4042_13302835.1143917597764 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: base64 Content-Disposition: inline PGRpdj5UbyA8c3Ryb25nPlNoaXJlZW4gQWxmYWxhaCBzaGlyZWVuLmFsZmFsYWggPC9zdHJvbmc+ PC9kaXY+CjxkaXY+PHN0cm9uZz5Ucnkgd2l0aCBDUyBDZWhtIG9mZmljZSBwcm9ncmFtIHByb2dy YW0uIEl0IGlzIHNpbXBseSBhIGNoZW0gZHJhdyBwcm9ncmFtLjwvc3Ryb25nPjwvZGl2Pgo8ZGl2 PjxzdHJvbmc+PC9zdHJvbmc+PGJyPjxicj4mbmJzcDs8L2Rpdj4KPGRpdj48c3BhbiBjbGFzcz0i Z21haWxfcXVvdGUiPk9uIDQvMS8wNiwgPGIgY2xhc3M9ImdtYWlsX3NlbmRlcm5hbWUiPlNoaXJl ZW4gQWxmYWxhaCBzaGlyZWVuLmFsZmFsYWggKiA8YSBocmVmPSJodHRwOi8veWFob28uY29tIj55 YWhvby5jb208L2E+PC9iPiAmbHQ7PGEgaHJlZj0ibWFpbHRvOm93bmVyLWNoZW1pc3RyeUBjY2wu bmV0Ij5vd25lci1jaGVtaXN0cnlAY2NsLm5ldDwvYT4KJmd0OyB3cm90ZTo8L3NwYW4+CjxibG9j a3F1b3RlIGNsYXNzPSJnbWFpbF9xdW90ZSIgc3R5bGU9IlBBRERJTkctTEVGVDogMWV4OyBNQVJH SU46IDBweCAwcHggMHB4IDAuOGV4OyBCT1JERVItTEVGVDogI2NjYyAxcHggc29saWQiPlNlbnQg dG8gQ0NMIGJ5OiBTaGlyZWVuIEFsZmFsYWggW3NoaXJlZW4uYWxmYWxhaCB+IDxhIGhyZWY9Imh0 dHA6Ly95YWhvby5jb20iPnlhaG9vLmNvbTwvYT5dPGJyPi0tMC0xNTY4OTQwNjU5LTExNDM5MDk1 NjQ9Ojc1NTMwCjxicj5Db250ZW50LVR5cGU6IHRleHQvcGxhaW47IGNoYXJzZXQ9aXNvLTg4NTkt MTxicj5Db250ZW50LVRyYW5zZmVyLUVuY29kaW5nOiA4Yml0PGJyPjxicj5EZWFyIENDTCB1c2Vy cyw8YnI+SSBhbSB3b25kZXJpbmcgaWYgdGhlcmUgaXMgYSBmcmVlIHNvZnR3YXJlIHRoYXQgY2Fu IGNvbnZlcnQgdGhlIG5hbWUgb2YgYSBjb21wb3VuZCBpbnRvIGNoZW1pY2FsIHN0cnVjdHVyZS4g SSBhbSBhd2FyZSBvZiB0aGUgcHViY2hlbSBidXQgaXQganVzdCBnaXZlcyB0aGUgc3RydWN0dXJl IGluIGltYWdlIGZvcm1hdC4gSSBhbSB3b25kZXJpbmcgaWYgdGhlcmUgaXMgYSBmcmVlIHNvZnR3 YXJlIHRoYXQgY2FuIGNvbnZlcnQgdGhlIG5hbWUgaW50byBzdHJ1Y3R1cmUgd2l0aCBhIGZvcm1h dCB0aGF0IGh5cGVyY2hlbSAoZm9yIGV4YW1wbGUpIG9yIGFueSBvdGhlciBtb2xlY3VsYXIgYnVp bGRpbmcgc29mdHdhcmUgY2FuIHJlYWQuCjxicj48YnI+VGhhbmtzIGluIGFkdmFuY2UuPGJyPjxi cj48YnI+PGJyPjxicj48YnI+KioqKioqKioqKioqKioqKioqKioqKioqKioqKioqKioqKioqKio8 YnI+U2hlcmluIEFsZmFsYWg8YnI+UGhEIFN0dWRlbnQ8YnI+VGhlb3JldGljYWwgQ2hlbWlzdDxi cj5DaGVtaXN0cnkgRGVwYXJ0bWVudDxicj5BbFF1ZHMgVW5pdmVyc2l0eTxicj4qKioqKioqKioq KioqKioqKioqKioqKioqKioqKioqKioqKioqKgo8YnI+PGJyPi0tLS0tLS0tLS0tLS0tLS0tLS0t LS0tLS0tLS0tLS0tLTxicj5OZXcgWWFob28hIE1lc3NlbmdlciB3aXRoIFZvaWNlLiBDYWxsIHJl Z3VsYXIgcGhvbmVzIGZyb20geW91ciBQQyBhbmQgc2F2ZSBiaWcuPGJyPi0tMC0xNTY4OTQwNjU5 LTExNDM5MDk1NjQ9Ojc1NTMwPGJyPkNvbnRlbnQtVHlwZTogdGV4dC9odG1sOyBjaGFyc2V0PWlz by04ODU5LTE8YnI+Q29udGVudC1UcmFuc2Zlci1FbmNvZGluZzogOGJpdAo8YnI+PGJyPiZsdDtE SVYmZ3Q7RGVhciBDQ0wgdXNlcnMsJmx0Oy9ESVYmZ3Q7Jm5ic3A7Jm5ic3A7Jmx0O0RJViZndDtJ IGFtIHdvbmRlcmluZyBpZiB0aGVyZSBpcyBhIGZyZWUgc29mdHdhcmUgdGhhdCBjYW4gY29udmVy dCB0aGUgbmFtZSBvZiBhIGNvbXBvdW5kIGludG8gY2hlbWljYWwgc3RydWN0dXJlLiBJIGFtIGF3 YXJlIG9mIHRoZSBwdWJjaGVtIGJ1dCBpdCBqdXN0IGdpdmVzIHRoZSBzdHJ1Y3R1cmUgaW4gaW1h Z2UgZm9ybWF0LiBJIGFtIHdvbmRlcmluZyBpZiB0aGVyZSBpcyBhIGZyZWUgc29mdHdhcmUgdGhh dCBjYW4gY29udmVydCB0aGUgbmFtZSBpbnRvIHN0cnVjdHVyZSZhbXA7bmJzcDt3aXRoIGEgZm9y bWF0IHRoYXQgaHlwZXJjaGVtIChmb3IgZXhhbXBsZSkmYW1wO25ic3A7b3IgYW55IG90aGVyIG1v bGVjdWxhciBidWlsZGluZyBzb2Z0d2FyZSBjYW4gcmVhZC4mbHQ7L0RJViZndDsmbmJzcDsmbmJz cDsmbHQ7RElWJmd0OyZhbXA7bmJzcDsmbHQ7L0RJViZndDsmbmJzcDsmbmJzcDsmbHQ7RElWJmd0 O1RoYW5rcyBpbiBhZHZhbmNlLiAmbHQ7L0RJViZndDsmbmJzcDsmbmJzcDsmbHQ7RElWJmd0OyZh bXA7bmJzcDsmbHQ7L0RJViZndDsmbmJzcDsmbmJzcDsmbHQ7RElWJmd0OyZhbXA7bmJzcDsmbHQ7 L0RJViZndDsmbmJzcDsmbmJzcDsmbHQ7RElWJmd0OyZhbXA7bmJzcDsmbHQ7L0RJViZndDsmbHQ7 QlImZ3Q7Jmx0O0JSJmd0OyoqKioqKioqKioqKioqKioqKioqKioqKioqKioqKioqKioqKioqICZs dDtCUiZndDtTaGVyaW4gQWxmYWxhaCAmbHQ7QlImZ3Q7UGhEIFN0dWRlbnQgJmx0O0JSJmd0O1Ro ZW9yZXRpY2FsIENoZW1pc3QgJmx0O0JSJmd0O0NoZW1pc3RyeSBEZXBhcnRtZW50ICZsdDtCUiZn dDtBbFF1ZHMgVW5pdmVyc2l0eSAmbHQ7QlImZ3Q7KioqKioqKioqKioqKioqKioqKioqKioqKioq KioqKioqKioqKiombHQ7cCZndDsKPGJyPiZuYnNwOyZuYnNwOyZuYnNwOyZuYnNwOyZuYnNwOyZu YnNwOyZuYnNwOyZuYnNwOyZuYnNwOyZuYnNwOyZuYnNwOyZuYnNwOyZuYnNwOyZuYnNwOyAmbHQ7 aHIgc2l6ZT0xJmd0O05ldyBZYWhvbyEgTWVzc2VuZ2VyIHdpdGggVm9pY2UuICZsdDthIGhyZWY9 JnF1b3Q7PGEgaHJlZj0iaHR0cDovL3VzLnJkLnlhaG9vLmNvbS9tYWlsX3VzL3RhZ2xpbmVzL3Bv c3RtYW41LypodHRwOi8vdXMucmQueWFob28uY29tL2V2dD0zOTY2Ni8qaHR0cDovL2JldGEubWVz c2VuZ2VyLnlhaG9vLmNvbSI+aHR0cDovL3VzLnJkLnlhaG9vLmNvbS9tYWlsX3VzL3RhZ2xpbmVz L3Bvc3RtYW41LypodHRwOi8vdXMucmQueWFob28uY29tL2V2dD0zOTY2Ni8qaHR0cDovL2JldGEu bWVzc2VuZ2VyLnlhaG9vLmNvbQo8L2E+JnF1b3Q7Jmd0O0NhbGwgcmVndWxhciBwaG9uZXMgZnJv bSB5b3VyIFBDJmx0Oy9hJmd0OyBhbmQgc2F2ZSBiaWcuPGJyPi0tMC0xNTY4OTQwNjU5LTExNDM5 MDk1NjQ9Ojc1NTMwLS08YnI+PGJyPjxicj48YnI+LT0gVGhpcyBpcyBhdXRvbWF0aWNhbGx5IGFk ZGVkIHRvIGVhY2ggbWVzc2FnZSBieSB0aGUgbWFpbGluZyBzY3JpcHQgPS08YnI+VG8gcmVjb3Zl ciB0aGUgZW1haWwgYWRkcmVzcyBvZiB0aGUgYXV0aG9yIG9mIHRoZSBtZXNzYWdlLCBwbGVhc2Ug Y2hhbmdlCjxicj50aGUgc3RyYW5nZSBjaGFyYWN0ZXJzIG9uIHRoZSB0b3AgbGluZSB0byB0aGUg QCBzaWduLiBZb3UgY2FuIGFsc288YnI+bG9vayB1cCB0aGUgWC1PcmlnaW5hbC1Gcm9tOiBsaW5l IGluIHRoZSBtYWlsIGhlYWRlci48YnI+PGJyPkUtbWFpbCB0byBzdWJzY3JpYmVyczogPGEgaHJl Zj0ibWFpbHRvOkNIRU1JU1RSWUBjY2wubmV0Ij5DSEVNSVNUUllAY2NsLm5ldDwvYT4gb3IgdXNl Ogo8YnI+Jm5ic3A7Jm5ic3A7Jm5ic3A7Jm5ic3A7IDxhIGhyZWY9Imh0dHA6Ly93d3cuY2NsLm5l dC9jZ2ktYmluL2NjbC9zZW5kX2NjbF9tZXNzYWdlIj5odHRwOi8vd3d3LmNjbC5uZXQvY2dpLWJp bi9jY2wvc2VuZF9jY2xfbWVzc2FnZTwvYT48YnI+PGJyPkUtbWFpbCB0byBhZG1pbmlzdHJhdG9y czogPGEgaHJlZj0ibWFpbHRvOkNIRU1JU1RSWS1SRVFVRVNUQGNjbC5uZXQiPkNIRU1JU1RSWS1S RVFVRVNUQGNjbC5uZXQ8L2E+CiBvciB1c2U8YnI+Jm5ic3A7Jm5ic3A7Jm5ic3A7Jm5ic3A7IDxh IGhyZWY9Imh0dHA6Ly93d3cuY2NsLm5ldC9jZ2ktYmluL2NjbC9zZW5kX2NjbF9tZXNzYWdlIj5o dHRwOi8vd3d3LmNjbC5uZXQvY2dpLWJpbi9jY2wvc2VuZF9jY2xfbWVzc2FnZTwvYT48YnI+PGJy PlN1YnNjcmliZS9VbnN1YnNjcmliZTo8YnI+Jm5ic3A7Jm5ic3A7Jm5ic3A7Jm5ic3A7IDxhIGhy ZWY9Imh0dHA6Ly93d3cuY2NsLm5ldC9jaGVtaXN0cnkvc3ViX3Vuc3ViLnNodG1sIj5odHRwOi8v d3d3LmNjbC5uZXQvY2hlbWlzdHJ5L3N1Yl91bnN1Yi5zaHRtbAo8L2E+PGJyPjxicj5CZWZvcmUg cG9zdGluZywgY2hlY2sgd2FpdCB0aW1lIGF0OiA8YSBocmVmPSJodHRwOi8vd3d3LmNjbC5uZXQi Pmh0dHA6Ly93d3cuY2NsLm5ldDwvYT48YnI+PGJyPkpvYjogPGEgaHJlZj0iaHR0cDovL3d3dy5j Y2wubmV0L2pvYnMiPmh0dHA6Ly93d3cuY2NsLm5ldC9qb2JzPC9hPjxicj5Db25mZXJlbmNlczog PGEgaHJlZj0iaHR0cDovL3NlcnZlci5jY2wubmV0L2NoZW1pc3RyeS9hbm5vdW5jZW1lbnRzL2Nv bmZlcmVuY2VzLyI+Cmh0dHA6Ly9zZXJ2ZXIuY2NsLm5ldC9jaGVtaXN0cnkvYW5ub3VuY2VtZW50 cy9jb25mZXJlbmNlcy88L2E+PGJyPjxicj5TZWFyY2ggTWVzc2FnZXM6IDxhIGhyZWY9Imh0dHA6 Ly93d3cuY2NsLm5ldC9odGRpZyI+aHR0cDovL3d3dy5jY2wubmV0L2h0ZGlnPC9hPiZuYnNwOyZu YnNwOyhsb2dpbjogY2NsLCBQYXNzd29yZDogc2VhcmNoKTxicj48YnI+SWYgeW91ciBtYWlsIGJv dW5jZXMgZnJvbSBDQ0wgd2l0aCAKNS43LjEgZXJyb3IsIGNoZWNrOjxicj4mbmJzcDsmbmJzcDsm bmJzcDsmbmJzcDsgPGEgaHJlZj0iaHR0cDovL3d3dy5jY2wubmV0L3NwYW1tZXJzLnR4dCI+aHR0 cDovL3d3dy5jY2wubmV0L3NwYW1tZXJzLnR4dDwvYT48YnI+PGJyPlJURkk6IDxhIGhyZWY9Imh0 dHA6Ly93d3cuY2NsLm5ldC9jaGVtaXN0cnkvYWJvdXRjY2wvaW5zdHJ1Y3Rpb25zLyI+aHR0cDov L3d3dy5jY2wubmV0L2NoZW1pc3RyeS9hYm91dGNjbC9pbnN0cnVjdGlvbnMvCjwvYT48YnI+PGJy Pi0rLSstKy0rLSstKy0rLSstKy0rLSstKy0rLSstKy0rLSstKy0rLSstKy0rLSstKy0rLSstKy0r LSstKy0rLSstKy0rLSstKzxicj48YnI+PGJyPjxicj48L2Jsb2NrcXVvdGU+PC9kaXY+PGJyPjxi ciBjbGVhcj0iYWxsIj48YnI+LS0gPGJyPj09PT09PT09PT09PT09PT09PT09PT09PT09PT09PT09 PT09PT09PT09PT08YnI+RHIuIFpha2kgU2FmaTxicj5Bc3Npc3RhbnQgUHJvZi4gb2YgUXVhbnR1 bSBDaGVtaXN0cnkKPGJyPkNoZW1pc3RyeSBEZXBhcnRtZW50LCBGYWN1bHR5IG9mIFNjaWVuY2U8 YnI+QWwtQXpoYXIgVW5pdmVyc2l0eSAtIEdhemE8YnI+R2F6YSwgUGFsZXN0aW5lIAo= ------=_Part_4042_13302835.1143917597764-- From owner-chemistry@ccl.net Sun Apr 2 03:28:01 2006 From: "Wolf-D. Ihlenfeldt wdi],[xemistry.com" To: CCL Subject: CCL: XYZ to PDB translation Message-Id: <-31385-060401152125-19534-LYLpHJnyiZ5B+76vrDeXKA- -server.ccl.net> X-Original-From: "Wolf-D. Ihlenfeldt" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Sat, 1 Apr 2006 14:19:14 -0500 MIME-Version: 1.0 Sent to CCL by: "Wolf-D. Ihlenfeldt" [wdi()xemistry.com] W. D. Ihlenfeldt Xemistry GmbH wdi*xemistry.com > -----Original Message----- > From: owner-chemistry*ccl.net [mailto:owner-chemistry*ccl.net] > Sent: Friday, March 31, 2006 1:57 PM > To: Ihlenfeldt, W.d. > Subject: CCL: XYZ to PDB translation > > Sent to CCL by: "Mikhail Ladanov" [mladanov/./mail.usf.edu] > I work with MD simulations of system with very big number of atoms. > Im trying to translate my XYZ file into PDB using OpenBabel > 2.0 As soon as I have a file of size about 15-20 Mb, Babel > results with segmentation fault. > I have therefore 2 questions: > 1. Is there any way to make OpenBabel work with big files > without any errors? > 2. Is there any other utility I could translate XYZ to PDB with? I suggest you use CACTVS (www.xemistry.com/academic). It has no inherent limitations on structure or file size. If you could send me your sample file, I will provide you with a converter script for this and similar files. > > > > -= This is automatically added to each message by the mailing > script =- To recover the email address of the author of the > message, please change the strange characters on the top line > to the * sign. You can also look up the X-Original-From: line > in the mail header.> Conferences: > http://server.ccl.net/chemistry/announcements/conferences/ > > Search Messages: http://www.ccl.net/htdig (login: ccl, > Password: search)> > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > -+-+-+-+-+ > > > > From owner-chemistry@ccl.net Sun Apr 2 04:03:01 2006 From: "Wolf-D. Ihlenfeldt wdi%a%xemistry.com" To: CCL Subject: CCL: software to convert name into structure Message-Id: <-31386-060401151717-18879-Nhfj0TOPKwmJ37usGVcJzQ*|*server.ccl.net> X-Original-From: "Wolf-D. Ihlenfeldt" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Sat, 1 Apr 2006 14:17:05 -0500 MIME-Version: 1.0 Sent to CCL by: "Wolf-D. Ihlenfeldt" [wdi:xemistry.com] W. D. Ihlenfeldt Xemistry GmbH wdi-x-xemistry.com > -----Original Message----- > From: owner-chemistry-x-ccl.net [mailto:owner-chemistry-x-ccl.net] > Sent: Saturday, April 01, 2006 1:06 PM > To: Ihlenfeldt, W.d. > Subject: CCL: software to convert name into structure > > Sent to CCL by: Shireen Alfalah [shireen.alfalah ~ yahoo.com] > --0-1568940659-1143909564=:75530 > Content-Type: text/plain; charset=iso-8859-1 > Content-Transfer-Encoding: 8bit > > Dear CCL users, > I am wondering if there is a free software that can convert > the name of a compound into chemical structure. I am aware of > the pubchem but it just gives the structure in image format. That is not correct. All structure data in PubChem can be downloaded as SD files (with information encoded to the degree this file format can epxress) and the native PubChem format (ASN.1). > I am wondering if there is a free software that can convert > the name into structure with a format that hyperchem (for > example) or any other molecular building software can read. > > Thanks in advance. > > > > > > ************************************** > Sherin Alfalah > PhD Student > Theoretical Chemist > Chemistry Department > AlQuds University > ************************************** > > --------------------------------- > New Yahoo! Messenger with Voice. Call regular phones from > your PC and save big. > --0-1568940659-1143909564=:75530 > Content-Type: text/html; charset=iso-8859-1 > Content-Transfer-Encoding: 8bit > >
Dear CCL users,
I am wondering if there is a > free software that can convert the name of a compound into > chemical structure. I am aware of the pubchem but it just > gives the structure in image format. I am wondering if there > is a free software that can convert the name into > structure with a format that hyperchem (for > example) or any other molecular building software can > read.
 
Thanks in advance. >
 
 
>
 


************************************* > *
Sherin Alfalah
PhD Student
Theoretical Chemist >
Chemistry Department
AlQuds University >
**************************************

>

New Yahoo! Messenger with Voice. href="http://us.rd.yahoo.com/mail_us/taglines/postman5/*http:/ > /us.rd.yahoo.com/evt=39666/*http://beta.messenger.yahoo.com">C > all regular phones from your PC and save big. > --0-1568940659-1143909564=:75530-- > > > > -= This is automatically added to each message by the mailing > script =- To recover the email address of the author of the > message, please change the strange characters on the top line > to the -x- sign. You can also look up the X-Original-From: line > in the mail header.> Conferences: > http://server.ccl.net/chemistry/announcements/conferences/ > > Search Messages: http://www.ccl.net/htdig (login: ccl, > Password: search)> > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > -+-+-+-+-+ > > > > From owner-chemistry@ccl.net Sun Apr 2 17:23:01 2006 From: "Andreas Bender bender.andreas%%gmail.com" To: CCL Subject: CCL: International Conference on Chemoinformatics (ICCI), Pune, 7-8 Aug 06 Message-Id: <-31387-060402142659-24593-BSR++Wa/+7eV7eFw60mIPg=-=server.ccl.net> X-Original-From: "Andreas Bender" Date: Sun, 2 Apr 2006 14:26:59 -0400 Sent to CCL by: "Andreas Bender" [bender.andreas],[gmail.com] -------------------------------------------------------------- -- International Conference on Chemoinformatics (ICCI) 2006 -- -- National Chemical Laboratory, Pune, India - 7-8 Aug 2006 -- -- http://moltable.ncl.res.in/icci -- -------------------------------------------------------------- Dear All, The 1st International Conference on Chemoinformatics in India will be held at the National Chemical Laboratory in Pune from 7-8 August 2006. You are cordially invited to contribute and participate in this conference which will present first-class research results and also provide ample opportunities for the exchange of scientific ideas. Major topics include the following areas (but are not limited to): * Application of Chemoinformatics in Drug discovery * Chemical Information (Data Extraction and Mining) * Structure activity / property / toxicity relationship studies * High performance and distributed computing * Chemical Structure representation and Standards * Open Access: Molecular Databases in the Internet * "In silico" library design and analysis For further details please visit the conference website which is updated constantly (so check back soon!): http://moltable.ncl.res.in/icci/index.html You are also welcome to register and submit your abstract via the abstract submission system at: http://moltable.ncl.res.in/icci2006/index.html A limited number of student bursaries will be available. Please forward information about this conference to colleages who might be interested. All the best! Andreas -- Andreas Kieron Patrick Bender - http://www.andreasbender.de Postdoctoral Fellow (Lead Discovery Informatics, LDI) Novartis Institutes for BioMedical Research, Cambridge/MA From owner-chemistry@ccl.net Sun Apr 2 18:12:02 2006 From: "Luis Simon luissimonrubio(a)hotmail.com" To: CCL Subject: CCL: ecce problem Message-Id: <-31388-060402180942-492-XnKohn8YlVvx9BI8GNcv6g%server.ccl.net> X-Original-From: "Luis Simon" Date: Sun, 2 Apr 2006 18:09:39 -0400 Sent to CCL by: "Luis Simon" [luissimonrubio===hotmail.com] I have been trying to use ecce3.2.4 on a redhat 7.2 linux cluster, each node with two xeon 2.1GHz processors and 512Mb of RAM. After installing it without any problem, I obtain the following message when executing: Error occurred during initialization of VM java.lang.OutOfMemoryError: unable to create new native thread ERROR: ECCE failed to start. Please report this to ecce-support^emsl.pnl.gov if necessary. I have discover that the java version that it is using is installed by the same ecce distribution. I have modified ecce script including diferent -Xms and -Xss options in the java command, but none works. In adition, ebuilder works fine. Does anyone know how to solve this problem? Thanks in advanced: Luis