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The field header "capGroupSmiles" has SMILES in all-caps for about 50% of records in the Core Library. This makes parsing problematic, and even adds extra columns to your XLSX convenience file,
```
…
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Hi Team,
Description:
Update order status
Enable Arabic language support for the biz
Enable AED currency
Enable country code +971 for phone numbers
Enable platform: Smiles/ Eateasy
Biz Name…
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Hello, I'm trying to measure RMSD of ligand docking pose predicted by Boltz.
However, in some cases, when I tried reading resulting mmCIF file, parsed ligand part and compare with ground-truth liga…
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Hi, I am impressed by your achievements, it's fantastic.
However, I am encountering a problem. The chirality of the ligand in the results seems to be incorrect. Is there a way to provide ligands in…
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**Configuration:**
- RDKit Version: `2019.09.1`
- Operating system: Mac OS
- Python version (if relevant): Python 3.7.4
- Are you using conda? Yes
- If you are using conda, which chann…
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- RDKit Version: 2020.03.3
- Operating system: Windows 10
- Are you using conda? Yes
Hello! I try to get random SMILES for a molecule but faced the issue. And this problem occurs only in case o…
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https://github.com/user-attachments/assets/f1209b78-9cdb-4fa3-83a6-2cdc3b96295d
```
useEffect(() => {
if (ketcherInstance && isKetcherInitialized && defaultSmilesValue) {
try {
…
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One protein (230 aa) plus ligand (phospholipid, ccdCodes = ["PCW"])
With one phospholipid, ligand structure is good and phospholipid (C18) found its way in the binding site with a reasonable orient…
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Currently, we have a setup which checks the validity of SMILES codes and excludes invalid codes from the results.
However, there still might be an occasion where the user unknowingly inputs an inco…
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**Configuration:**
- RDKit Version:2020.03.1
- Operating system:windows10
- Python version (if relevant):3.6.9
- Are you using conda? yes
- If you are using conda, which channel did yo…