descriptor_type = "2D"

[kimsu55]

Thank you for your excellent work - it's benefited my work a lot!

According to "scripts/config-example.yaml", descriptor_type = "2D" and feature_type = "rdkit" are used together.
Are they compatible?

The default model "GIN" for the "2D" descriptor only uses the atomic number as input to embed it into the 128-dimensional representation specified in "muben/model/gin/gin.py -> self.emb = nn.Embedding(max_atomic_num, d_hidden)"

Could you please clarify it?

[Yinghao-Li]

Hi,

You are right. When the 2D descriptors are selected, the feature_type argument will be ignored and its value does not matter. You can safely remove the line if you find it confusing.