Calculate chemical descriptors with tidychem

Nan Xiao <https://nanx.me>

library("tidychem")

Descriptors

Regression example

logd1k dataset.

2D descriptors

3D descriptors

The 3D follow a common workflow: 3D formance -> descriptor…

If already optimized with 3D coordinates, load them with parse_sdf or read_sdf directly, then compute the 3D descriptors with the vanilla option.