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There are some RDkit errors when I run the mxnet version code with pretrained models #6

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zcrwind opened this issue May 15, 2019 · 0 comments

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@zcrwind
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zcrwind commented May 15, 2019

When I run the example codes as follows

# loading models
mol_mp = builders.Vanilla_Builder('ckpt/molmp_0/', gpu_id=0)
res = mol_mp.sample(100)

I got the error info as follows:

[09:24:17] Can't kekulize mol.  Unkekulized atoms: 1 2 3 5 7 8 9 11 12 13 17

RDKit ERROR: [09:24:17] Can't kekulize mol.  Unkekulized atoms: 1 2 3 5 7 8 9 11 12 13 17
RDKit ERROR: 
[09:24:17] Can't kekulize mol.  Unkekulized atoms: 3 5 7

RDKit ERROR: [09:24:17] Can't kekulize mol.  Unkekulized atoms: 3 5 7
RDKit ERROR: 
[09:24:22] Can't kekulize mol.  Unkekulized atoms: 3 4 5 6 8 9 10 11 12 13 27

RDKit ERROR: [09:24:22] Can't kekulize mol.  Unkekulized atoms: 3 4 5 6 8 9 10 11 12 13 27
RDKit ERROR: 
[09:24:22] Explicit valence for atom # 38 N, 4, is greater than permitted
RDKit ERROR: [09:24:22] Explicit valence for atom # 38 N, 4, is greater than permitted
98

Is this a normal phenomenon? Many thanks.

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