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Scaffold Molecule for ZINC dataset #53

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ksh981214 opened this issue Mar 12, 2020 · 0 comments
Open

Scaffold Molecule for ZINC dataset #53

ksh981214 opened this issue Mar 12, 2020 · 0 comments

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@ksh981214
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ksh981214 commented Mar 12, 2020

Hi, I want to know how to print

valid = 1.0
unique@1000 = 1.0
unique@10000 = 0.9992
FCD/Test = 0.42235413520261034
SNN/Test = 0.5560595345050097
Frag/Test = 0.996223352989786
Scaf/Test = 0.8924981494347503
FCD/TestSF = 0.9962165008703465
SNN/TestSF = 0.5272934146558245
Frag/TestSF = 0.9947901514732745
Scaf/TestSF = 0.10049873444911761
IntDiv = 0.8511712225340441
IntDiv2 = 0.8453088593783662
Filters = 0.9778
logP = 0.0054694810121243
SA = 0.015992957588069068
QED = 1.15692473423544e-05
NP = 0.021087573878091237
weight = 0.5403194879856983

this result. So, at MOSES I know that if I print that result, I need test, test_scaffold, train, precalculated test npz, precalculated test_scaffold npz and generated(sampled) molecules.

At /data/moses and moses-h450z56, I can get the test, test_scaffold and train molecules and generated molecules. The questions are here,

  1. How can I get the scaffold molecules? for custom dataset?
  2. What is the precalculated test( or test_scaffold) npz?
  3. Do you use .txt not .csv for printing that result? ( at MOSES, they use .csv)

Thank you :)

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