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Issues list

Kekulization Error
#65 opened Feb 26, 2023 by Yuvaraj7UV
4
How are the logp-sa scores in the training data computed?
#62 opened Mar 10, 2022 by zichaow
importError: cannot import name 'flatten_tensor' from 'nnutils'
#60 opened Apr 5, 2021 by sbanwaskar
gen_latent.py: smile code not found
#57 opened May 21, 2020 by chaitanyadwivedii
1
MAX_NB measuring
#54 opened Mar 16, 2020 by minstar
Scaffold Molecule for ZINC dataset
#53 opened Mar 12, 2020 by ksh981214
A problem while I run preprocess.py
#52 opened Jan 4, 2020 by zoey1996
2
System Requirements
#51 opened Dec 29, 2019 by MohsenFazaeli
Necessity of benzynes and penzynes default values
#49 opened Sep 13, 2019 by wderekjones
Cannot load vocab -- mol is None
#48 opened Aug 28, 2019 by tawe141
Deriving MolVAE Vocabulary requires Scipy, but it's not in the requirements.txt
#47 opened Aug 26, 2019 by tawe141
Any documentation about the fast version?
#46 opened Aug 11, 2019 by toushi68
is '#Predict stop' in jtnn_dec.py topological prediction?
#44 opened Jul 10, 2019 by anny0316
2
reconstruct and gen_latent for fast_jtnn
#43 opened Jul 3, 2019 by apbusia
1
change data[0] to data.item()
#42 opened May 8, 2019 by asawanggaa
Still can't get the same reconstruct score.
#41 opened Apr 21, 2019 by manurubo
1
Bug on icml18-jtnn/fast_jtnn/chemutils.py", line 324, in check_aroma
#39 opened Apr 8, 2019 by huangwb
1
fast molopt
#32 opened Jan 29, 2019 by redBirdTx
1
Runtime error while generating latent features for own data
#29 opened Oct 8, 2018 by NamanChuriwala
Error getting latent molecule representation - JTNNVAE fails to initialize
#26 opened Sep 17, 2018 by jgmeyerucsd
3
about timing
#25 opened Sep 15, 2018 by ghost
1
Using metric different from octanol-water partition coefficients (logP) in Bayesian Optimization
#23 opened Sep 7, 2018 by NamanChuriwala
RuntimeError: grad can be implicitly created only for scalar outputs
#21 opened Sep 5, 2018 by NamanChuriwala
3
Inconsistency between Eq. 15 and jtmpn.py:L81-L108?
#19 opened Sep 3, 2018 by BarclayII
A TypeError of one function in chemutils.py
#12 opened Jun 23, 2018 by limaosen0
ProTip! Follow long discussions with comments:>50.