From: Jurgens de B. <deb...@gm...> - 2007-07-02 08:36:37
|
SGkgYWxsCgpJIHdvdWxkIGxpa2UgdG8ga25vdyB3aGF0IGlzIE9wZW5CYWJlbCdzIGNhcGFiaWxp dGllcyBpbiB0ZXJtcyBvZiBBRE1FIGFuZApMaXBpbnNraSdzIHJ1bGUgb2YgNSwgIGFuZCB3b3Vs ZCBpdCBiZSBhYmxlIHRvIGNhbGN1bGF0ZSAgdGhlc2UgZnJvbSBTTUlMRVMKb3IgM0Qgc3RydWN0 dXJlLiBJIHJlYWQgdGhlIGRvY3VtZW50YXRpb24gYnV0IGZpbmQgbXlzZWxmIGdldHRpbmcgbG9z dC4KClRoYW5rcyBpbiBhZHZhbmNlCgotLSAKUmVnYXJkcy9Hcm9ldGUvTWl0IGZyZXVuZGxpY2hl biBHcsO8w59lbi9yZWN1ZXJkb3MvbWVpbGxldXJlcyBzYWx1dGF0aW9ucy8KZGlzdGludGkgc2Fs dXRpL3Npb25nL2R1w6wgecO6L9C/0YDQuNCy0LXRggoKSnVyZ2VucyBkZSBCcnVpbgo= |
From: Noel O'B. <bao...@gm...> - 2007-07-02 09:08:05
|
RGVhciBKdXJnZW5zLAoKSSdsbCB0YWtlIHRoaXMgYXMgYSBxdWVzdGlvbiBhYm91dCBkZXNjcmlw dG9yIGNhbGN1bGF0aW9uLgoKT0IgYWxyZWFkeSBjYWxjdWxhdGVzIExvZ1AsIFBTQSAoUG9sYXIg U3VyZmFjZSBBcmVhKSBhbmQgTVIgKE1vbGFyClJlZnJhY3Rpdml0eSkuIElmIHlvdSB3YWl0IHVu dGlsIDIwMDcvMDcvMDcsIE9CIDIuMSB3aWxsIGJlIHJlbGVhc2VkCmFuZCB0aGUgdmVyc2lvbiBv ZiBQeWJlbCB0aGF0IGNvbWVzIHdpdGggaXQgaGFzIGEgbWV0aG9kCk1vbGVjdWxlLmNhbGNkZXNj KCkgd2hpY2ggY2FsY3VsYXRlcyB0aGVzZSB0aHJlZSB2YWx1ZXMuIFRoZQplcXVpdmFsZW50IG9w ZW5iYWJlbCBjb2RlIChhZ2FpbiwgeW91IHdpbGwgaGF2ZSB0byB3YWl0IGZvciBPQiAyLjEsIG9y CmVsc2UgdXNlIHRoZSBTVk4gMi4xIGJyYW5jaCk6CgpkZXNjID0gb3BlbmJhYmVsLk9CTG9nUCgp CmRlc2N2YWwgPSBkZXNjLlByZWRpY3QobXlvYm1vbCkKClRoZXJlJ3MgYWxzbyBPQlBTQSwgYW5k IE9CTVIuCgpUaGUgbnVtYmVyIG9mIHJvdGF0YWJsZSBib25kcyBpcyBhbHJlYWR5IGF2YWlsYWJs ZSB0aHJvdWdoIE9CTW9sLk51bVJvdG9ycygpLgoKUmVnYXJkaW5nIHRoZSBvdGhlciBMaXBpbnNr aSBydWxlcywgdGhlc2UgYXJlIGN1cnJlbnRseSBub3QgaW5jbHVkZWQKYWx0aG91Z2ggQ2hyaXMg aXMgd29ya2luZyBvbiBpdC4gSXQgd29uJ3QgYmUgaW4gdGhlIG5leHQgT0IgcmVsZWFzZQp0aG91 Z2guIEhvd2V2ZXIsIHRoZSBnb29kIG5ld3MgaXMgdGhhdCB5b3UgY2FuIGRvIGl0IHlvdXJzZWxm IGlmIHlvdQpsb29rIGF0IHRoZSBTTUFSVFMgcGF0dGVybnMgaW4gc21hcnRzZGVzY3JpcHRvcnMu Y3BwOgoKaHR0cDovL29wZW5iYWJlbC5zdm4uc291cmNlZm9yZ2UubmV0L3ZpZXd2Yy9vcGVuYmFi ZWwvb3BlbmJhYmVsL3RydW5rL3NyYy9zbWFydHNkZXNjcmlwdG9ycy5jcHA/cmV2aXNpb249MTk4 NyZ2aWV3PW1hcmt1cAoKKE5vdGUgdG8gc2VsZjogdHlwbyBpbiBuYW1lIG9mIEpPRUxpYikKCkkg dGhpbmsgdGhhdCBvbmNlIGFsbCBvZiB0aGVzZSBkZXNjcmlwdG9ycyBhcmUgZmluaXNoZWQsIENo cmlzIGlzCmdvaW5nIHRvIHNpbXBsaWZ5IGFjY2VzcyB0aHJvdWdoICdiYWJlbCcgdG8gbWFrZSBp dCBlYXN5IHRvIGZpbHRlciBieQpkZXNjcmlwdG9yIHZhbHVlLCB3aGlsZSBJIHdpbGwgc2ltcGxp ZnkgYWNjZXNzIHRocm91Z2ggUHliZWwuIEJ1dCB5b3UKY2FuIGRvIGl0IGFsbCBhbHJlYWR5IHdp dGggYSBsaXR0bGUgYml0IG9mIHdvcmsuCgpSZWdhcmRzLAogICBOb2VsCgpPbiAwMi8wNy8wNywg SnVyZ2VucyBkZSBCcnVpbiA8ZGVicnVpbmpqQGdtYWlsLmNvbT4gd3JvdGU6Cj4gSGkgYWxsCj4K PiBJIHdvdWxkIGxpa2UgdG8ga25vdyB3aGF0IGlzIE9wZW5CYWJlbCdzIGNhcGFiaWxpdGllcyBp biB0ZXJtcyBvZiBBRE1FIGFuZAo+IExpcGluc2tpJ3MgcnVsZSBvZiA1LCAgYW5kIHdvdWxkIGl0 IGJlIGFibGUgdG8gY2FsY3VsYXRlICB0aGVzZSBmcm9tIFNNSUxFUwo+IG9yIDNEIHN0cnVjdHVy ZS4gSSByZWFkIHRoZSBkb2N1bWVudGF0aW9uIGJ1dCBmaW5kIG15c2VsZiBnZXR0aW5nIGxvc3Qu Cj4KPiBUaGFua3MgaW4gYWR2YW5jZQo+Cj4gLS0KPiBSZWdhcmRzL0dyb2V0ZS9NaXQgZnJldW5k bGljaGVuIEdyw7zDn2VuL3JlY3VlcmRvcy9tZWlsbGV1cmVzIHNhbHV0YXRpb25zLwo+IGRpc3Rp bnRpIHNhbHV0aS9zaW9uZy9kdcOsIHnDui/Qv9GA0LjQstC10YIKPgo+IEp1cmdlbnMgZGUgQnJ1 aW4KPiAtLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0t LS0tLS0tLS0tLS0tLS0tLS0tLS0tCj4gVGhpcyBTRi5uZXQgZW1haWwgaXMgc3BvbnNvcmVkIGJ5 IERCMiBFeHByZXNzCj4gRG93bmxvYWQgREIyIEV4cHJlc3MgQyAtIHRoZSBGUkVFIHZlcnNpb24g b2YgREIyIGV4cHJlc3MgYW5kIHRha2UKPiBjb250cm9sIG9mIHlvdXIgWE1MLiBObyBsaW1pdHMu IEp1c3QgZGF0YS4gQ2xpY2sgdG8gZ2V0IGl0IG5vdy4KPiBodHRwOi8vc291cmNlZm9yZ2UubmV0 L3Bvd2VyYmFyL2RiMi8KPiBfX19fX19fX19fX19fX19fX19fX19fX19fX19fX19fX19fX19fX19f X19fX19fXwo+IE9wZW5CYWJlbC1zY3JpcHRpbmcgbWFpbGluZyBsaXN0Cj4gT3BlbkJhYmVsLXNj cmlwdGluZ0BsaXN0cy5zb3VyY2Vmb3JnZS5uZXQKPiBodHRwczovL2xpc3RzLnNvdXJjZWZvcmdl Lm5ldC9saXN0cy9saXN0aW5mby9vcGVuYmFiZWwtc2NyaXB0aW5nCj4KPgo= |
From: Noel O'B. <bao...@gm...> - 2007-07-02 12:55:29
Attachments:
calcdesc.py
|
VGhlIGF0dGFjaGVkIFB5dGhvbiBmaWxlIHJlYWRzIGluIG1vbGVjdWxlcyBmcm9tIGFjZV9saWdh bmRzLm1vbDIKKHBhcnQgb2YgdGhlIERVRCBkb2NraW5nIHNldCksIGNhbGN1bGF0ZXMgYWxsIG9m IHRoZSBkZXNjcmlwdG9ycwpkaXNjdXNzZWQgaW4gbXkgcHJldmlvdXMgZW1haWwsIGFuZCB3cml0 ZXMgdGhlbSBvdXQgdG8KYWNlX2xpZ2FuZHMuc2RmLiBBcyBiZWZvcmUsIGl0IHJlcXVpcmVzIE9C IDIuMS4xIG9yIHRoZSAyLjEueCBTVk4KYnJhbmNoLgoKUmVnYXJkcywKICAgTm9lbAoKT24gMDIv MDcvMDcsIE5vZWwgTydCb3lsZSA8YmFvaWxsZWFjaEBnbWFpbC5jb20+IHdyb3RlOgo+IERlYXIg SnVyZ2VucywKPgo+IEknbGwgdGFrZSB0aGlzIGFzIGEgcXVlc3Rpb24gYWJvdXQgZGVzY3JpcHRv ciBjYWxjdWxhdGlvbi4KPgo+IE9CIGFscmVhZHkgY2FsY3VsYXRlcyBMb2dQLCBQU0EgKFBvbGFy IFN1cmZhY2UgQXJlYSkgYW5kIE1SIChNb2xhcgo+IFJlZnJhY3Rpdml0eSkuIElmIHlvdSB3YWl0 IHVudGlsIDIwMDcvMDcvMDcsIE9CIDIuMSB3aWxsIGJlIHJlbGVhc2VkCj4gYW5kIHRoZSB2ZXJz aW9uIG9mIFB5YmVsIHRoYXQgY29tZXMgd2l0aCBpdCBoYXMgYSBtZXRob2QKPiBNb2xlY3VsZS5j YWxjZGVzYygpIHdoaWNoIGNhbGN1bGF0ZXMgdGhlc2UgdGhyZWUgdmFsdWVzLiBUaGUKPiBlcXVp dmFsZW50IG9wZW5iYWJlbCBjb2RlIChhZ2FpbiwgeW91IHdpbGwgaGF2ZSB0byB3YWl0IGZvciBP QiAyLjEsIG9yCj4gZWxzZSB1c2UgdGhlIFNWTiAyLjEgYnJhbmNoKToKPgo+IGRlc2MgPSBvcGVu YmFiZWwuT0JMb2dQKCkKPiBkZXNjdmFsID0gZGVzYy5QcmVkaWN0KG15b2Jtb2wpCj4KPiBUaGVy ZSdzIGFsc28gT0JQU0EsIGFuZCBPQk1SLgo+Cj4gVGhlIG51bWJlciBvZiByb3RhdGFibGUgYm9u ZHMgaXMgYWxyZWFkeSBhdmFpbGFibGUgdGhyb3VnaCBPQk1vbC5OdW1Sb3RvcnMoKS4KPgo+IFJl Z2FyZGluZyB0aGUgb3RoZXIgTGlwaW5za2kgcnVsZXMsIHRoZXNlIGFyZSBjdXJyZW50bHkgbm90 IGluY2x1ZGVkCj4gYWx0aG91Z2ggQ2hyaXMgaXMgd29ya2luZyBvbiBpdC4gSXQgd29uJ3QgYmUg aW4gdGhlIG5leHQgT0IgcmVsZWFzZQo+IHRob3VnaC4gSG93ZXZlciwgdGhlIGdvb2QgbmV3cyBp cyB0aGF0IHlvdSBjYW4gZG8gaXQgeW91cnNlbGYgaWYgeW91Cj4gbG9vayBhdCB0aGUgU01BUlRT IHBhdHRlcm5zIGluIHNtYXJ0c2Rlc2NyaXB0b3JzLmNwcDoKPgo+IGh0dHA6Ly9vcGVuYmFiZWwu c3ZuLnNvdXJjZWZvcmdlLm5ldC92aWV3dmMvb3BlbmJhYmVsL29wZW5iYWJlbC90cnVuay9zcmMv c21hcnRzZGVzY3JpcHRvcnMuY3BwP3JldmlzaW9uPTE5ODcmdmlldz1tYXJrdXAKPgo+IChOb3Rl IHRvIHNlbGY6IHR5cG8gaW4gbmFtZSBvZiBKT0VMaWIpCj4KPiBJIHRoaW5rIHRoYXQgb25jZSBh bGwgb2YgdGhlc2UgZGVzY3JpcHRvcnMgYXJlIGZpbmlzaGVkLCBDaHJpcyBpcwo+IGdvaW5nIHRv IHNpbXBsaWZ5IGFjY2VzcyB0aHJvdWdoICdiYWJlbCcgdG8gbWFrZSBpdCBlYXN5IHRvIGZpbHRl ciBieQo+IGRlc2NyaXB0b3IgdmFsdWUsIHdoaWxlIEkgd2lsbCBzaW1wbGlmeSBhY2Nlc3MgdGhy b3VnaCBQeWJlbC4gQnV0IHlvdQo+IGNhbiBkbyBpdCBhbGwgYWxyZWFkeSB3aXRoIGEgbGl0dGxl IGJpdCBvZiB3b3JrLgo+Cj4gUmVnYXJkcywKPiAgICBOb2VsCj4KPiBPbiAwMi8wNy8wNywgSnVy Z2VucyBkZSBCcnVpbiA8ZGVicnVpbmpqQGdtYWlsLmNvbT4gd3JvdGU6Cj4gPiBIaSBhbGwKPiA+ Cj4gPiBJIHdvdWxkIGxpa2UgdG8ga25vdyB3aGF0IGlzIE9wZW5CYWJlbCdzIGNhcGFiaWxpdGll cyBpbiB0ZXJtcyBvZiBBRE1FIGFuZAo+ID4gTGlwaW5za2kncyBydWxlIG9mIDUsICBhbmQgd291 bGQgaXQgYmUgYWJsZSB0byBjYWxjdWxhdGUgIHRoZXNlIGZyb20gU01JTEVTCj4gPiBvciAzRCBz dHJ1Y3R1cmUuIEkgcmVhZCB0aGUgZG9jdW1lbnRhdGlvbiBidXQgZmluZCBteXNlbGYgZ2V0dGlu ZyBsb3N0Lgo+ID4KPiA+IFRoYW5rcyBpbiBhZHZhbmNlCj4gPgo+ID4gLS0KPiA+IFJlZ2FyZHMv R3JvZXRlL01pdCBmcmV1bmRsaWNoZW4gR3LDvMOfZW4vcmVjdWVyZG9zL21laWxsZXVyZXMgc2Fs dXRhdGlvbnMvCj4gPiBkaXN0aW50aSBzYWx1dGkvc2lvbmcvZHXDrCB5w7ov0L/RgNC40LLQtdGC Cj4gPgo+ID4gSnVyZ2VucyBkZSBCcnVpbgo+ID4gLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0t LS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLQo+ID4gVGhpcyBT Ri5uZXQgZW1haWwgaXMgc3BvbnNvcmVkIGJ5IERCMiBFeHByZXNzCj4gPiBEb3dubG9hZCBEQjIg RXhwcmVzcyBDIC0gdGhlIEZSRUUgdmVyc2lvbiBvZiBEQjIgZXhwcmVzcyBhbmQgdGFrZQo+ID4g Y29udHJvbCBvZiB5b3VyIFhNTC4gTm8gbGltaXRzLiBKdXN0IGRhdGEuIENsaWNrIHRvIGdldCBp dCBub3cuCj4gPiBodHRwOi8vc291cmNlZm9yZ2UubmV0L3Bvd2VyYmFyL2RiMi8KPiA+IF9fX19f X19fX19fX19fX19fX19fX19fX19fX19fX19fX19fX19fX19fX19fX19fCj4gPiBPcGVuQmFiZWwt c2NyaXB0aW5nIG1haWxpbmcgbGlzdAo+ID4gT3BlbkJhYmVsLXNjcmlwdGluZ0BsaXN0cy5zb3Vy Y2Vmb3JnZS5uZXQKPiA+IGh0dHBzOi8vbGlzdHMuc291cmNlZm9yZ2UubmV0L2xpc3RzL2xpc3Rp bmZvL29wZW5iYWJlbC1zY3JpcHRpbmcKPiA+Cj4gPgo+Cg== |
From: Geoffrey H. <ge...@ge...> - 2007-07-03 18:28:21
|
On Jul 2, 2007, at 8:55 AM, Noel O'Boyle wrote: > The attached Python file ... That reminds me. We need to add another SVN trunk to the repository for contributed scripts. http://openbabel.svn.sourceforge.net/viewvc/openbabel/contributed/trunk/ This will make it easier to gather up contributed C++, Python, Perl, etc. code and reference them from the wiki. Cheers, -Geoff |