Closed miguelgondu closed 3 days ago
We use different pickle objects depending on the scikit version and the issue likely lies there https://github.com/mims-harvard/TDC/blob/1d8df1592fbd2ea7cdb8ff2b8fd183dc602625a6/tdc/oracles.py#L51
checking how to resolve
I'd imagine the notebook is using an older scikit version in the <= 0.24 range
making note here. this and many similar issues probably due to
1 repository in your mims-harvard organization might be affected by a security vulnerability in nltk ntlk unsafe deserialization vulnerability High severity nltkCVE-2024-39705 View all alerts mims-harvard/TDCexamples/generation/docking_generation/guacamol_tdc/guacamol_baselines/dockers/requirements.txtexamples/generation/docking_generation/guacamol_tdc/guacamol_baselines/requirements.txt | 1 repository in your mims-harvard organization might be affected by a security vulnerability in nltk | 1 repository in your mims-harvard organization might be affected by a security vulnerability in nltk | | ntlk unsafe deserialization vulnerability High severity nltkCVE-2024-39705 View all alerts mims-harvard/TDCexamples/generation/docking_generation/guacamol_tdc/guacamol_baselines/dockers/requirements.txtexamples/generation/docking_generation/guacamol_tdc/guacamol_baselines/requirements.txt | ntlk unsafe deserialization vulnerability High severity nltkCVE-2024-39705 View all alerts mims-harvard/TDCexamples/generation/docking_generation/guacamol_tdc/guacamol_baselines/dockers/requirements.txtexamples/generation/docking_generation/guacamol_tdc/guacamol_baselines/requirements.txt | ntlk unsafe deserialization vulnerability High severity nltkCVE-2024-39705 View all alerts mims-harvard/TDCexamples/generation/docking_generation/guacamol_tdc/guacamol_baselines/dockers/requirements.txtexamples/generation/docking_generation/guacamol_tdc/guacamol_baselines/requirements.txt | ntlk unsafe deserialization vulnerability High severity nltkCVE-2024-39705 View all alerts | ntlk unsafe deserialization vulnerability High severity nltkCVE-2024-39705 View all alerts | | | | | View all alerts | View all alerts | View all alerts | | mims-harvard/TDCexamples/generation/docking_generation/guacamol_tdc/guacamol_baselines/dockers/requirements.txtexamples/generation/docking_generation/guacamol_tdc/guacamol_baselines/requirements.txt | | mims-harvard/TDCexamples/generation/docking_generation/guacamol_tdc/guacamol_baselines/dockers/requirements.txtexamples/generation/docking_generation/guacamol_tdc/guacamol_baselines/requirements.txt -- | -- | -- | -- | -- | -- | -- | -- | -- | -- | -- | -- | -- | -- | -- | -- | -- | -- | -- | -- 1 repository in your mims-harvard organization might be affected by a security vulnerability in nltk | 1 repository in your mims-harvard organization might be affected by a security vulnerability in nltk | 1 repository in your mims-harvard organization might be affected by a security vulnerability in nltk ntlk unsafe deserialization vulnerability High severity nltkCVE-2024-39705 View all alerts mims-harvard/TDCexamples/generation/docking_generation/guacamol_tdc/guacamol_baselines/dockers/requirements.txtexamples/generation/docking_generation/guacamol_tdc/guacamol_baselines/requirements.txt | ntlk unsafe deserialization vulnerability High severity nltkCVE-2024-39705 View all alerts mims-harvard/TDCexamples/generation/docking_generation/guacamol_tdc/guacamol_baselines/dockers/requirements.txtexamples/generation/docking_generation/guacamol_tdc/guacamol_baselines/requirements.txt | ntlk unsafe deserialization vulnerability High severity nltkCVE-2024-39705 View all alerts mims-harvard/TDCexamples/generation/docking_generation/guacamol_tdc/guacamol_baselines/dockers/requirements.txtexamples/generation/docking_generation/guacamol_tdc/guacamol_baselines/requirements.txt | ntlk unsafe deserialization vulnerability High severity nltkCVE-2024-39705 View all alerts | ntlk unsafe deserialization vulnerability High severity nltkCVE-2024-39705 View all alerts | | | | | View all alerts | View all alerts | View all alerts | | mims-harvard/TDCexamples/generation/docking_generation/guacamol_tdc/guacamol_baselines/dockers/requirements.txtexamples/generation/docking_generation/guacamol_tdc/guacamol_baselines/requirements.txt | | mims-harvard/TDCexamples/generation/docking_generation/guacamol_tdc/guacamol_baselines/dockers/requirements.txtexamples/generation/docking_generation/guacamol_tdc/guacamol_baselines/requirements.txt ntlk unsafe deserialization vulnerability High severity nltkCVE-2024-39705 View all alerts mims-harvard/TDCexamples/generation/docking_generation/guacamol_tdc/guacamol_baselines/dockers/requirements.txtexamples/generation/docking_generation/guacamol_tdc/guacamol_baselines/requirements.txt | ntlk unsafe deserialization vulnerability High severity nltkCVE-2024-39705 View all alerts mims-harvard/TDCexamples/generation/docking_generation/guacamol_tdc/guacamol_baselines/dockers/requirements.txtexamples/generation/docking_generation/guacamol_tdc/guacamol_baselines/requirements.txt | ntlk unsafe deserialization vulnerability High severity nltkCVE-2024-39705 View all alerts | ntlk unsafe deserialization vulnerability High severity nltkCVE-2024-39705 View all alerts | | | | | View all alerts | View all alerts | View all alerts | | mims-harvard/TDCexamples/generation/docking_generation/guacamol_tdc/guacamol_baselines/dockers/requirements.txtexamples/generation/docking_generation/guacamol_tdc/guacamol_baselines/requirements.txt | | mims-harvard/TDCexamples/generation/docking_generation/guacamol_tdc/guacamol_baselines/dockers/requirements.txtexamples/generation/docking_generation/guacamol_tdc/guacamol_baselines/requirements.txt ntlk unsafe deserialization vulnerability High severity nltkCVE-2024-39705 View all alerts mims-harvard/TDCexamples/generation/docking_generation/guacamol_tdc/guacamol_baselines/dockers/requirements.txtexamples/generation/docking_generation/guacamol_tdc/guacamol_baselines/requirements.txt | ntlk unsafe deserialization vulnerability High severity nltkCVE-2024-39705 View all alerts | ntlk unsafe deserialization vulnerability High severity nltkCVE-2024-39705 View all alerts | | | | | View all alerts | View all alerts | View all alerts | | mims-harvard/TDCexamples/generation/docking_generation/guacamol_tdc/guacamol_baselines/dockers/requirements.txtexamples/generation/docking_generation/guacamol_tdc/guacamol_baselines/requirements.txt | | mims-harvard/TDCexamples/generation/docking_generation/guacamol_tdc/guacamol_baselines/dockers/requirements.txtexamples/generation/docking_generation/guacamol_tdc/guacamol_baselines/requirements.txt ntlk unsafe deserialization vulnerability High severity nltkCVE-2024-39705 View all alerts | ntlk unsafe deserialization vulnerability High severity nltkCVE-2024-39705 View all alerts | | | | | View all alerts | View all alerts | View all alerts | ntlk unsafe deserialization vulnerability High severity nltkCVE-2024-39705 View all alerts | | | | | View all alerts | View all alerts | View all alerts | View all alerts | View all alerts | View all alerts View all alerts | View all alerts View all alerts mims-harvard/TDCexamples/generation/docking_generation/guacamol_tdc/guacamol_baselines/dockers/requirements.txtexamples/generation/docking_generation/guacamol_tdc/guacamol_baselines/requirements.txt | | mims-harvard/TDCexamples/generation/docking_generation/guacamol_tdc/guacamol_baselines/dockers/requirements.txtexamples/generation/docking_generation/guacamol_tdc/guacamol_baselines/requirements.txt | mims-harvard/TDCexamples/generation/docking_generation/guacamol_tdc/guacamol_baselines/dockers/requirements.txtexamples/generation/docking_generation/guacamol_tdc/guacamol_baselines/requirements.txt1 repository in your mims-harvard organization might be affected by a security vulnerability in nltk ntlk unsafe deserialization vulnerability High severity nltk CVE-2024-39705 mims-harvard/TDC [examples/generation/docking_generation/guacamol_tdc/guacamol_baselines/dockers/requirements.txt](https://github.com/mims-harvard/TDC/security/dependabot/799) [examples/generation/docking_generation/guacamol_tdc/guacamol_baselines/requirements.txt](https://github.com/mims-harvard/TDC/security/dependabot/800)
https://github.com/mims-harvard/TDC/issues/291 <-- solution being worked on in this ticket. follow this one.
please see https://github.com/mims-harvard/TDC/issues/235#issuecomment-2207244304 ; this is now closed
Describe the bug
I am currently creating an interface for TDC s.t. it works well with SELFIES and other representations of small molecules. In the process I've noticed the following in the documentation of oracles:
Sitagliptin_MPO
,Zaleplon_MPO
,Isomers_C7H8N2O2
, andIsomers_C9H10N2O2PF2Cl
, I'm getting different values for the oracle:To Reproduce
Using
PyTDC==0.4.7
, runExpected behavior
Sitagliptin_MPO
I get3.34970667598234e-12
instead of0.00562486906491877
Zaleplon_MPO
I get0.0019017991803329235
instead of7.752152611462035e-05
Isomers_C7H8N2O2
I get2.1987591132394053e-34
instead of7.077155389805107e-22
Isomers_C9H10N2O2PF2Cl
I get1.713908431542013e-15
instead of3.775134544279098e-11
Environment: