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Hello, there seems to be some additional properties in the Transitions1x given in this repo (train_addprop.pkl) compared to the origin, e.g. SMILES of the reactant/product. Could you tell me how to ge…
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**Is your feature request related to a problem? Please describe.**
Canonicalization of SMILES strings usually implies that multiple equivalent SMILES representations can be transformed into a single …
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* PIGT version:
* Python version: 3.9
* Operating System: centos
### Description
Ran:
```
neuralplexer-inference --task=batched_structure_sampling \
--input-receptor …
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I couldn't find in the source the link you used to build the `pubchem_rd-canonical_smiles` dataset. Do you have a link I could use?
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I'd like to express my gratitude for your outstanding work on this project. It has been incredibly helpful in my research.
However, I noticed that the generated SMILES strings do not include chira…
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Hi, I'm trying to run the command: polygon generate \
--model_path ../data/pretrained_vae_model.pt \
--scoring_definition scoring_definition.csv \
--max_len 100 \
--n_epochs 200 \
…
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```
from qcio.models.structure import Structure
structures = Structure.from_smiles("COCO.CC", force_field="MMFF94")
with open("/home/jdep/debug.xyz",'w+') as f:
f.write(structures.to_xyz(…
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### Describe the bug, including details regarding any error messages, version, and platform.
I am getting reproducible segfaults when trying to close a CSVWriter in the simplest code possible.
`…
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### What would you like to be added?
Is it possible to render a structure inside a dataview query?
Instead of showing the smiles string for each result returned, display the structure instead.
I do…
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Thank you for this excellent resource! I work with machine learning and most often we only need SMILES and target values for datasets like this. To that end I have created a CSV file that contains the…