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Hi,
I am trying to use simple_fit.py and test_dkoes_simple_fit.py to obtain a molecules from a grid. I tried the following setting for the input path of sdf file:
--for simple_fit.py, I used the ex…
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When using the default `GninaVectorTyper` with `ExampleProvider`. The pytorch tensor created with `gridmaker.forward` has 'NaN' elements in multiple channels.
The following code produces `input_te…
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I noticed a lot of my jobs using Tensorflow with molgrid were getting OOM errors at about 6 hours runtime. I tracked the memory consumed by the python process:
.
This is the code I wrote:
```
import molgrid
import os
thisdir = os.getcwd() + '/'
fname = thisdir + 'bind.types'
exprovider…
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Hi,
when I run your train.py file. I got this error: [libprotobuf ERROR google/protobuf/message_lite.cc:244] Error computing ByteSize (possible overflow?).
F1210 06:03:40.463183 1051 io.cpp:69] …
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Hello again!
I have a problem in which the next() method of ExampleProvider is causing a Segmentation Fault. After digging a bit into it, I found out that this happens if matplotlib (or something e…
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Hi,
I would like to use this repository with great interest in your libmolgrid.
I want to ask what is the difference between molgrid in libmolgrid and gnina.
Is it okay to understand that `molg…
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The `pymolgrid` test, more specifically the `test_make_vector_types_ex_provider` in `test_example_provider`, fails after commit 176b37bfa6c8d0c89bc5bb43cc137bba1a4e1826:
```
11: ==================…
RMeli updated
5 years ago