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Thank you for making your code available! I'm trying to generate new compounds based on a custom starting points and it looks like there are problems. I keep on running into "No suitable seed structur…
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Thank you for your great tools, it helped me a lot.
Now, I have a problem, How could I generating profiles(expression) for new chemicals from SMILES for new chemicals.
Do you have any user guid or e…
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Apple's upcoming iOS 14.2 is changing the 😷 emoji from "sick" to "smiling".
![image](https://user-images.githubusercontent.com/195061/95512988-76da4280-096e-11eb-8f76-68b085a9334c.png)
Can twemoji …
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Hello there,
I am facing overlapping issue for Setiptiline maleate product structure. I am using smiles-drawer.js library.please can any one help me with this issue
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ghci> let b = readSmiles "c1ccccc1C(=O)O"
ghci> case b of Right val -> writeSmiles val
"c"
ghci>
It seems that the internal representation of SMILES string lacks proper handling of cyclic struc…
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Which, like other carbon-based materials, gives a current challenge... how do I search for them? Are they all properly annotated with SMILES? Can I also find derivatives using a good SMARTS, or should…
egonw updated
8 years ago
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## Environment Information
Open Babel version: Open Babel 3.1.1 (built from GitHub commit [f495cc6](https://github.com/openbabel/openbabel/commit/f495cc6bae6ddd8133a6e78c1655e69611ac8ca6))
Oper…
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Thank you to provide such an interesting and wonderful work!
Can you provide some examples for the smi used in the program like `chembl31_pretrain.smi` in train.py. `Smiles_Sca_PIM1.smi` file in tu…
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The export format of MS-FINDER has become row-wide in version 3.6.0.
(We received feedback that the SMILES column was missing from the output.)
However, due to user requests, we will add an option…
kozo2 updated
9 months ago
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While generating latent representations for BO, there are a few molecules that are perhaps not in the vocabulary, I get the following error:
`File "gen_latent.py", line 84, in
mol_vec = model.…