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1) Search for JQ1
2) 2 molecules should be shown:
JQ1(+) http://lincsportal.ccs.miami.edu/signatures/perturbations/40383
and
JQ1 (-) http://lincsportal.ccs.miami.edu/signatures/perturbations/403…
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Hello,
I am trying to use combine.py to a system of a protein and a ligand, but I am having this error:
```
OSError: Failed to read molecules from: ['QUBE_pro.prm7', 'QUBE_pro.rst7']
```
I got …
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**Steps to Reproduce**
1. Open Ketcher edito
2. Paste a large molecule SMILES eg. CCCC(NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)C(CCC(N)=O)NC(=O)C(CCC(=O)O)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(…
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When selecting a molecule in the attached cif file I don't get the complete molecule. It works for other structures I have tried. I'm not sure what the issue is - but I haven't thought about it too ha…
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When there are many Molecules being made, eventually an error will be created because there are too many open files.
In my case, I read .xyz files.
Is there a way to close these files?
The erro…
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For now ,I need to extend my dataset . I found several ionic molecules in the papers and felt doubtful.Changing the ionic molecules into smiles format is easy,but how could the ionic molecules spli…
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## Background
In the CBN, we have implemented some kind of API health status to indicate whether or not the API is fine. When uploading an SDF with several molecules (say 40-500), this health indicat…
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Hey everyone,
I hope you're all not too overwhelmed with all the changes to the GitHub repo lately! I've ran into a lot of extra time to focus on this work and brainstorm with @mrshirts since the end…
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If the rules are:
* order of atoms in topology schema is absolute and may not be reshuffled and
* lists are inherently ordered
then array fields like "masses" are fine b/c atoms are in order.…
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```
What steps will reproduce the problem?
1. Trunk version from May 28th
2. In pack.c line 86 after lis_of_pack_molecules is assigned: use the following
to print the molecules and their respective l…