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This feature handles two key usabilty aspects
1. to be able to have a "quick look" at the output of any cell (#40)
2. to be able to export data in whatever format is suitable (to allow import into oth…
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Trying to upload a SDF (via the view manager button interface) I get the message:
![image](https://cloud.githubusercontent.com/assets/1484241/15461050/9649f650-20b7-11e6-932f-1c1996ed6a6e.png)
Shou…
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It can be nice to set the path to molfile plugins at runtime, and not only at compile time or by the CHRP_MOLFILES environment variable.
On Linux and OS X, we can get the path to the **shared** libra…
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I am getting a make error as following:
g++ -fPIC -O2 -finline-functions -funroll-loops -I. -Iopenbabel-2.3.2/build/include/ -Iopenbabel-2.3.2/include/ -Iopenbabel-2.3.2/include/openbabel/ -Iopenbab…
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All attempts to save an Avogadro model as a MDL Molfile (OS X Mountain Lion) cause Avogadro to crash. Saving as CML is not a problem.
Reported by: @hrzepa
cryos updated
8 years ago
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Hello!
Question. It seems that sometimes lately when I try to build n macrostates I get n-1, is this an error?
Thanks,
Noelia
```
model=Model(dataTica)
#model.plotTimescales(lags=range(1,100,5))
m…
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I've just noticed that `molfile` column in the Molecule Structure table is always empty. Do we need it at all? If no, we should drop the column, if yes - we should put some logic that will fetch/gener…
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| File Type | text |
| --- | --- |
| Topological information | Yes |
| Positions | Yes |
| Velocities | ??? |
Reference: ftp://ftp.wwpdb.org/pub/pdb/doc/format_descriptions/Format_v33_A4.pdf
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Hello guys,
Not sure what I'm doing wrong.
Thanks,
Noelia
```
mol, chain, pathlist = reconstructAdaptiveTraj(sims, 55)
/path/to/acellera/test/python/lib/python3.5/site-packages/pyEMMA-2.2-py3.5-li…
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Hi guys,
I'm in version 1.0.26. I run: `model.viewStates(ligand="resname MOL and noh")`. And got the following error:
What am I missing?
```
/nfs/grid/software/hpcc/apps/Linux-x86_64-RHEL6/acellera/…