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Hi,
Centos7, CUDA-9.0, etc.
I fixed the following problem during the compilation of by upgrading the gcc version to 6.0.1:
`[ 14%] Building CUDA object src/CMakeFiles/libmolgrid_shared.dir/grid…
ghost updated
5 years ago
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The file `ligonly.types` seems to be missing from `test/data` and the `pymolgrid` test fails as follows:
```
11: =================================== FAILURES ===================================
1…
RMeli updated
5 years ago
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Hi,
I have a problem with installation of gamess libcchem.
my OS is opensuse leap 15.0
gnu version : 7.4.1
math library : intel mkl
coomunication library : openmpi
I installed boost_1_71_0 …
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Could you tell me how to install libmolgrid into python? Thank you! it's not work when I use "python setup.py install" to install.
running install
running build
running build_py
error: package d…
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## infomation
open bable from : https://github.com/openbabel/openbabel.git
from github not from libopenbabel-dev because it have some error when make gnina
### error info
gnina_repos/gnina/caffe…
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### Issue summary
Two implementation in molgrid_data_layer.cpp confused me, will you give me some hint, Thans!
#### void MolGridDataLayer::forward
**where do you have assign the values of t…
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Hi,
The examples of tests/test_torch_cnn.py and README.md are very easy to understand for me.
However, I do not know what should I do when applying a prediction model to an external set (cf. tes…
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### Issue summary
Parallel compilation `make -j` fails when `libmolgrid` is not installed. While `libmolgrid` is being cloned from its repository, `caffe` starts to compile in parallel and the foll…
RMeli updated
5 years ago
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Hello,
I have question regarding your implementation. I was looking for library which generates examples of batches exactly like here. Mainly, I have problem implementing passing a std.shared_ptr to …
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### Issue summary
Running `train.py` using `refmodel3.model` produces `Message type "caffe.LayerParameter" has no field named "molgrid_data_param"` error message.
~/work/gnina/models/refmode…