Mol_config
- class conformer_rl.config.mol_config.MolConfig
Configuration object for environments.
Specifies parameters for
ConformerEnvconformer environments.- mol
The molecule to be used by the environment.
- Type
rdkit Mol, required for all environments
- num_conformers
The number of conformers to be generated in each episode of the environment for this molecule. In other words, the number of steps the environment will iterate through in each episode before resetting and entering a new episode.
- Type
int
- seed
Seed for generating initial conformers for the molecule. If set to -1, the seed is randomized.
- Type
int, required for all environments
- E0
The normalizing \(E_0\) parameter for calculating Gibbs Score for the molecule. See 1 for more details.
- Type
float, required for environments that use Gibbs score reward.
- Z0
The normalizing \(Z_0\) parameter for calculating Gibbs score for the molecule. See 1 for more details.
- Type
float, required for environments that use Gibbs score reward.
- tau
The temperature (τ) parameter for calculating Gibbs Score for the molecule. See 1 for more details.
- Type
float, required for environments that use Gibbs score reward.
- pruning_thresh
The minimum allowed TFD (torsional fingerprint deviation) between conformers when pruning.
- Type
float, required for environments that use pruning.
References