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
On Thu, Jan 6, 2011 at 5:28 PM, Greg Landrum greg.land...@gmail.com 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:
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
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]
ig...@helix.nih.govwrote:
Dear Kirk and Greg,
I have got RDKit to compile!!!
Unfortunately almost all
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.
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'
Dear all,
On Thu, Jan 6, 2011 at 6:11 PM, Igor Filippov [Contr]
ig...@helix.nih.gov 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
Hi Igor,
On Thu, Jan 6, 2011 at 10:12 PM, Igor Filippov [Contr]
ig...@helix.nih.gov 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
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]
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
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