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First argument of files2mols should be prefix

Status: Open.

#13 In alex-l-m/cauldronoid;

· alex-l-m opened on May 9, 2024

Saving should be a Cauldron method, not a function

Status: Open.

#12 In alex-l-m/cauldronoid;

· alex-l-m opened on May 9, 2024

Requires a sanitized molecule to add number of hydrogens

Status: Open.

#11 In alex-l-m/cauldronoid;

· alex-l-m opened on Jan 17, 2024

No support for multiple conformers

Status: Open.

#10 In alex-l-m/cauldronoid;

· alex-l-m opened on Apr 26, 2023

Add feature names

Status: Open.

#9 In alex-l-m/cauldronoid;

· alex-l-m opened on Mar 20, 2023

Require molecule names for saving files

Status: Open.

#7 In alex-l-m/cauldronoid;

· alex-l-m opened on Feb 2, 2023

Add docstrings

Status: Open.

#5 In alex-l-m/cauldronoid;

· alex-l-m opened on Jan 24, 2023

Fully connected Pytorch Geometric output

Status: Open.

#4 In alex-l-m/cauldronoid;

· alex-l-m opened on Dec 22, 2022

Too annoying to extract molecule properties

Status: Open.

#3 In alex-l-m/cauldronoid;

· alex-l-m opened on Dec 13, 2022

Uninterpretable error messages in files2mols

Status: Open.

#2 In alex-l-m/cauldronoid;

· alex-l-m opened on Dec 13, 2022

Faster table load

Status: Open.

#1 In alex-l-m/cauldronoid;

· alex-l-m opened on Dec 10, 2022