sample toml file is not working after installing REINVENT 4.4.22

[snoze]

Hi There,

My sample.toml file was working fine with previous version of REINVENT4 but after upgrading it today, it is giving an error message:

File "/miniconda3/envs/reinvent4/bin/reinvent", line 8, in
sys.exit(main())
File "/miniconda3/envs/reinvent4/lib/python3.10/site-packages/reinvent/Reinvent.py", line 334, in main
runner(
File "/miniconda3/envs/reinvent4/lib/python3.10/site-packages/reinvent/runmodes/samplers/run_sampling.py", line 51, in run_sampling
config = SamplingConfig(**input_config)
File "/miniconda3/envs/reinvent4/lib/python3.10/site-packages/pydantic/main.py", line 175, in init
self.pydantic_validator.validate_python(data, self_instance=self)
pydantic_core._pydantic_core.ValidationError: 2 validation errors for SamplingConfig
parameters.temperature
Extra inputs are not permitted [type=extra_forbidden, input_value=1.0, input_type=float]
For further information visit https://errors.pydantic.dev/2.7/v/extra_forbidden
parameters.tb_logdir
Extra inputs are not permitted [type=extra_forbidden, input_value='tb_logs', input_type=str]
For further information visit https://errors.pydantic.dev/2.7/v/extra_forbidden

My sample.toml file is

run_type = "sampling"
use_cuda = true  # run on the GPU if true, on the CPU if false
json_out_config = "_sampling.json"  # write this TOML to JSON


[parameters]
## Mol2Mol: find molecules similar to the provided molecules
model_file = "models/TL_Mol2Mol.model" # my trained model after transfer learning
smiles_file = "M.smi"  # 1 compound per line
sample_strategy = "beamsearch"  # multinomial or beamsearch (deterministic)
temperature = 1.0 # temperature in multinomial sampling
tb_logdir = "tb_logs"  # name of the TensorBoard logging directory

output_file = 'sampling001.csv'  # sampled SMILES and NLL in CSV format

num_smiles = 157  # number of SMILES to be sampled, 1 per input SMILES
unique_molecules = true  # if true remove all duplicatesd canonicalize smiles
randomize_smiles = true # if true shuffle atoms in SMILES randomly

I also check the config directory but there is no change in old sampling.toml file.

Code is working fine with REINVENT 4.3.5 (C) AstraZeneca 2017, 2023. but giving error with REINVENT 4.4.22 (C) AstraZeneca 2017, 2023.

Thank you

[halx]

tb_logdir is now global and must go to the top, temperature is not valid parameter.

[snoze]

Thank you Halx,

Highly appreciate your help. Please make sure to add these changes in the old toml file when new version of reinvent is released. I love the program!

Best S

[halx]

Yes, it would be great to have this all sorted out at once, wouldn't it? :-) Better even if users would contribute back to the project by fixing such issues and opening a PR. Fairly simple to do and immensely useful for others!