search

wengong-jin / icml18-jtnn

Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)
MIT License
509 stars 190 forks source link

How to obtain the result numbers after running sampler.py #40

Closed huangwb closed 5 years ago

huangwb commented 5 years ago

Hi, I am using sampler.py in fast_molvae/. I have otained the sampling SMILES strings, but how can I compute the numbers such as what you have shown :

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

huangwb commented 5 years ago

I have found that the numbers are computed by moses package. Thanks