Hi Greg,
As usual, thanks for your quick response. Yes, these were big molecules.
Let me know if you'd like me to try out any changes. I can recompile
changes from subversion easily now. I discovered these four examples
using 1/10 of the chembl database and can try any new code changes
on the
Dear TJ,
On Mon, Jan 10, 2011 at 5:49 PM, TJ O'Donnell t...@acm.org wrote:
As usual, thanks for your quick response. Yes, these were big molecules.
Let me know if you'd like me to try out any changes. I can recompile
changes from subversion easily now. I discovered these four examples
On Tue, Jan 11, 2011 at 5:09 AM, Greg Landrum greg.land...@gmail.com wrote:
Dear TJ,
On Mon, Jan 10, 2011 at 5:49 PM, TJ O'Donnell t...@acm.org wrote:
As usual, thanks for your quick response. Yes, these were big molecules.
Let me know if you'd like me to try out any changes. I can
Hi TJ,
On Mon, Jan 10, 2011 at 2:37 AM, TJ O'Donnell t...@acm.org wrote:
Thanks Greg. I compiled in the changes and that molfile works fine
now, but.
Here are four new examples of molfiles that convert to mol and smiles just
fine, but the resulting smiles won't parse properly back to a
On Jan 7, 2011, at 3:22 AM, TJ O'Donnell wrote:
[Cl-].CC(C)(C)c1[Te+]c(C(C)(C)C)cc(/C=C/C=C2C=C(C(C)(C)C)OC(C(C)(C)C)=C2)c1
[18:13:52] Can't kekulize mol
Looks like it's the [Te] which should be written [te+].
Chem.CanonSmiles(c1cc[te+]cc1)
'c1cc[Te+]cc1'
Hi TJ,
Andrew hit it dead on:
On Fri, Jan 7, 2011 at 3:58 AM, Andrew Dalke da...@dalkescientific.com wrote:
On Jan 7, 2011, at 3:22 AM, TJ O'Donnell wrote:
[Cl-].CC(C)(C)c1[Te+]c(C(C)(C)C)cc(/C=C/C=C2C=C(C(C)(C)C)OC(C(C)(C)C)=C2)c1
[18:13:52] Can't kekulize mol
Looks like it's the [Te]
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