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3D molecule generation with rdDetermineBonds

Status: Open.

#2 In mrodobbe/chemperium;

· mrodobbe opened on Sep 10, 2024

· Updated on Sep 10, 2024

Make chemperium ready for python 3.12 and beyond

Status: Open.

#4 In mrodobbe/chemperium;

· mrodobbe opened on Sep 13, 2024

· Updated on Sep 13, 2024

Train-validation-test split in ensemble mode is incorrect

Status: Open.

#5 In mrodobbe/chemperium;

· mrodobbe opened on Sep 13, 2024

· Updated on Sep 13, 2024

Add other fingerprints

Status: Open.

#6 In mrodobbe/chemperium;

· mrodobbe opened on Sep 13, 2024

· Updated on Sep 13, 2024

Maximal molecule size

Status: Open.

#7 In mrodobbe/chemperium;

· mrodobbe opened on Oct 23, 2024

· Updated on Oct 23, 2024

New activation functions in mpnn

Status: Open.

#8 In mrodobbe/chemperium;

· mrodobbe opened on Oct 23, 2024

· Updated on Oct 23, 2024

Handling missing data

Status: Open.

#3 In mrodobbe/chemperium;

· gadjaegh opened on Sep 12, 2024

· Updated on Dec 9, 2024