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Does this work in C++? Setting the torsion in a 3d structure of butane segfaults.
import pybel
import openbabel as ob
mol = pybel.readstring("smi", "CCCC")
mol.make3D()
atoms = [x.OBAtom fo…
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Hi again,
I was wondering if you were considering a feature to show bitrates?
I understand that pulling the info for all the search queries would not be feasible, but seeing as you are already using…
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Servers overflow and seemingly random times ~~like when no users are connected~~. This is new behavior as of yesterday when I updated all the servers for the first time in a couple weeks. All of my de…
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Try to parallelize i.e. `/net/archive/groups/plggccbmc/software/shieldhit/0.3.0/examples/c12rifispc` located on prometheus cluster.
This SH12A examples has:
- `mat.dat` file which loads `.txt` fi…
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Occurs when a switch is activated that also triggers an audio message. Affects base game and both mission packs.
quick test: establish comm uplink in the first level of ground zero. Audio should…
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**[Original report](https://bitbucket.org/dan2097/opsin/issue/34) by dbgerhard (Bitbucket: [dbgerhard](https://bitbucket.org/dbgerhard), GitHub: [dbgerhard](https://github.com/dbgerhard)).**
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#include
#include
using namespace std;
const double molarmassmethane = 16.04;
const double molarmassCO2 = 44.01;
const double molarmassethane = 30.07;
const double molarmasspropane = 44.0…
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I enabled `use_sterics` and ran into this issue with `perses/tests/benchmark.py`:
```
[chodera@mskcc-ln1 perses.choderalab]$ cat ~/perses.o7833511
Warning: no access to tty (Bad file descriptor).
…
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A recent commit, 4a0423cbbc337a2ad190c0ee47b61929e5f41099, added a preliminary and tentative version of `bt_task_t` and `butane::Task` in [`include/butane/task.h`](../blob/4a0423cbbc337a2ad190c0ee47b6…
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I very much like the json data files and would like to evaluate these directly with Python.
Is there any Python sample code that reads these json files and does evaluation?
If not, which is the appro…
bru32 updated
7 years ago