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mattragoza / LiGAN

Deep generative models of 3D grids for structure-based drug discovery
GNU General Public License v2.0
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change configuration file for prior (no lig) sampling #54

Open sll513 opened 2 years ago

sll513 commented 2 years ago

I found that the default generate.config file provided is for posterior sampling (with ligand) https://github.com/mattragoza/LiGAN/blob/master/config/generate.config

What parameter(s) I need to change for prior (no lig) sampling as input file I need to provide has ligand information? "prior"? "post_factor"? anything else? Thanks,

a sample prior generate.config file is appreciated

mattragoza commented 2 years ago

To perform prior sampling, you should set the config option generate: prior: True.

The post_factor option also controls prior vs. posterior sampling, but it interpolates between them such that post_factor = 1.0 is fully-posterior sampling and post_factor = 0.0 is fully-prior sampling. This option is ignored when prior = True.

I have added a sample config file config/prior.config that can be passed to generate.py for prior sampling.