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Thank you for your great repo.
I used
ins_net =AttentionNetRegressor(ndim=ndim, init_cuda=init_cuda)
ins_net.fit(x_train, y_train, n_epoch=n_epoch, batch_size=batch_size, weight_decay=weight_dec…
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When "from unimol_tools import UniMolRepr", I get the following messages:
fused_multi_tensor is not installed corrected
fused_rounding is not installed corrected
fused_layer_norm is not installed…
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Thank you for your repo.
When I ran the example.ipynb:
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import os
from miqsar.utils import calc_3d_pmapper
#Choose d…
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Hello,
While trying to use opera CL i encountered a couple of errors that weren't present in the GUI version:
1) i keep getting a KNIME error for the QSAR standardization. It gives me exit err…
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# Cheminformatics tools in R | ERD's website
[https://riveradelgado.com/post/2021/04/18/chemistry-in-r/](https://riveradelgado.com/post/2021/04/18/chemistry-in-r/)
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化学是一门古老的学科，深度神经网络则刚刚兴起，二者组合带来的改变会是什么？
国内外研究学者已经将神经网络应用在一些化学问题的处理中，如：化合物结构与性质的定量关系研究、有机反应产物预测、化合物属性预测等。
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This is a very interesting cheminformatrics approach. I was trying to learn and use the source code. I managed to change a couple of errors reported by Python 3 and made the code running with keras 2.…
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So I started to go through some of the explanations at the documentation and among other problems (i.e. JSON Import is not shown in drop-down menu) I cant create a DrugExAgent.
I used the newest vers…
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This would be a late-term addition. This only works with MIEs that have a particular definition of the MIE (receptor-based, or another defined molecular interaction)
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Hello rcdk,
I am querying the CDK chemical properties using smiles generated using the CSI:FingerID module of Sirius. For some reason, I get "0" for number of aromatic atoms and bonds for every met…