On 10/14/10 6:43 AM, Tim Vandermeersch wrote:
> On Wed, Oct 13, 2010 at 8:58 PM, Geoffrey Hutchison
> wrote:
>>> 3429680: [Li+251] 24639246
>>> 3429701: [ClH+276] 24639289
>>> 3429702: [n+251]1(C)c1 24639291
I'd be happy if these were just tossed out. They're obviously not valid, and
a
On Oct 14, 2010, at 9:43 AM, Tim Vandermeersch wrote:
> Yes, but we should handle this by throwing an error. There are probably more
> of these cases though.
I'm adding that now. It will complain if the charge is above 10, or if the
positive charge is greater than the number of electrons (e.g.
On 14/10/2010 14:43, Tim Vandermeersch wrote:
> On Wed, Oct 13, 2010 at 8:58 PM, Geoffrey Hutchison
> wrote:
>>> 3429680: [Li+251] 24639246
>>> 3429701: [ClH+276] 24639289
>>> 3429702: [n+251]1(C)c1 24639291
>>
>> These are an easy fix to the SMILES reader. Currently, we only take single
On Wed, Oct 13, 2010 at 8:58 PM, Geoffrey Hutchison
wrote:
>> 3429680: [Li+251] 24639246
>> 3429701: [ClH+276] 24639289
>> 3429702: [n+251]1(C)c1 24639291
>
> These are an easy fix to the SMILES reader. Currently, we only take single
> digits for charge. Now I think the molecule is prepos
> 3429680: [Li+251] 24639246
> 3429701: [ClH+276] 24639289
> 3429702: [n+251]1(C)c1 24639291
These are an easy fix to the SMILES reader. Currently, we only take single
digits for charge. Now I think the molecule is preposterous (e.g., lithium
doesn't have 251 electrons to remove!) but I
Hi,
Here are the results from the shuffle (10x) test for the 5 million
compounds in the eMolecules database. In general the results are good
and only 33 canonicalization errors remain which should be easy to
fix.
Process stops: 3429680, 3429701, 3429702, 3429717, 3429742, 3429767,
3429887, ... (
