Dear all,
Since I've been slow getting a working windows binary of the Q4 2010
beta up, and since there have been a couple of last minute bug fixes,
I'm going to do an additional beta version and shift the planned
release until next week.
I just uploaded what should be a functioning windows binar
Hi TJ,
Andrew hit it dead on:
On Fri, Jan 7, 2011 at 3:58 AM, Andrew Dalke 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] which should be written
Hi Igor,
On Thu, Jan 6, 2011 at 10:12 PM, Igor Filippov [Contr]
wrote:
>
> You are quite right, after I added /usr/local/lib64 to LD_LIBRARY_PATH
> the situation improved (this directory has the new 64-bit libstdc++).
> I am still only about half-way through though:
>
> 62% tests passed, 29 tests
Dear all,
On Thu, Jan 6, 2011 at 6:11 PM, Igor Filippov [Contr]
wrote:
> Dear Kirk,
>
> Thank you so much! I'm in the process of compiling gcc-4.5.1 right now,
> having got gmp, mpc, and mpfr built with the older version of gcc.
> Your instructions have to be preserved for the others, I can't bel
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'
>>> Chem.MolFromSmiles(Chem.Can
I've stumbled onto a molfile which is read properly (MolFromMolBlock) and
produces a proper smiles (MolToSmiles). But the smiles generated fails
on Chem.MolFromSmiles. Can you help figure this one out?
I've attached the molfile in question.
Here is a simple script I used to show this issue.
fro
Kirk,
You are quite right, after I added /usr/local/lib64 to LD_LIBRARY_PATH
the situation improved (this directory has the new 64-bit libstdc++).
I am still only about half-way through though:
62% tests passed, 29 tests failed out of 76
The following tests FAILED:
3 - pyBV (Failed)
Double check all of your environment variables. I saw a similar error occur
due to a typo in my LD_LIBRARY_PATH settings.
-Kirk
On Thu, Jan 6, 2011 at 12:28 PM, Igor Filippov [Contr]
wrote:
> Dear Kirk and Greg,
>
> I have got RDKit to compile!!!
> Unfortunately almost all of the tests ar
Dear Kirk and Greg,
I have got RDKit to compile!!!
Unfortunately almost all of the tests are failing when I run ctest - any
hints would be very welcome:
Linking CXX shared module ../../../rdkit/Chem/rdChemicalFeatures.so
[100%] Built target rdChemicalFeatures
[r...@mgcct25 build]# sqlite3 $RDBA
On Thu, Jan 6, 2011 at 5:28 PM, Greg Landrum wrote:
>
> I made a mistake with this zip file and forgot a couple of critical
> DLLs. I just deleted the (broken) version and will upload a new
> version later tonight.
New version up now:
http://rdkit.googlecode.com/files/RDKit_2010_12_1beta2.win32.z
Igor,
I am very happy to hear that the script is helpful. And, yes, installation
on CentOS 5.5 is a pain. The problem actually resides in the fact that the
major CentOS and RHEL releases are very dated once they are released. GCC
is my biggest complaint as the standard version on the curren
Dear Kirk,
Thank you so much! I'm in the process of compiling gcc-4.5.1 right now,
having got gmp, mpc, and mpfr built with the older version of gcc.
Your instructions have to be preserved for the others, I can't believe
I'm the only one using CentOs/RHEL on a server/compute node.
Greg, don't tak
Dear all,
On Thu, Jan 6, 2011 at 7:39 AM, Greg Landrum wrote:
>
> Ok, getting the python2.6 builds working on my new machine took longer
> than I thought it would. I just uploaded a python2.6 build to the
> google code site:
> http://rdkit.googlecode.com/files/RDKit_2010_12_1beta2.win32.zip
>
> N
13 matches
Mail list logo
