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I have found a very strange problem with MATCH_SUBSTRUCT when installing on Ubuntu 14.04 and MySQL 5.5.43-0ubuntu0.14.04.1 (Ubuntu).
Basically, when I use a molfile or a serializedmolecule that is st…
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If I draw in a new compound and click save and it's found in the DB, I get the option to Update the molfile.
I think this option should only be active if the compounds are different.
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It would be nice to get the information from the google docs directly from a script and webservice.
We should also be able to retrieve molfile and predicted values for further processing.
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This is a job with QMTP and many pre-existing saved QM files. The job runs for a while, happily reading in the existing files, until the model core has 2059 reactions and 81 species and the model edge…
rwest updated
9 years ago
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From a user:
Ultimately what we need to do is to avoid having another 30TB of DX files as
our team starts running larger parameter sweeps on APBS jobs. So, either we'd
want to get APBS to use a bina…
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Support for VMD molfile plugins will bring to Chemharp support of 15 new format for free. The firsts steps are in the `molfile` branch.
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I try to install radex.
My system:
opensuse 13.2 x86_64
Python 2.7.8
gcc (SUSE Linux) 4.8.3 20140627
GNU Fortran (SUSE Linux) 4.8.3 20140627
numpy 1.10.1
astropy 1.0.6
astroquery 0.3.0
All the necess…
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Error while updating module : Cannot assign to read only property 'molfile' of CC
JME 2015-06-25 Sat Jun 27 17:39:53 GMT+200 2015
2 1 0 0 0 0 0 0 0 0999 V2000
0.0000 0.7000 0.00…
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Mol2BlockToMol
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This bug refers to the implementation of Colvars in VMD. When configuring the colvar, any error in syntax causes a seg fault that terminates VMD. As a simple example, the following code results in a…