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``` bash
5000 records created ...
10000 records created ...
15000 records created ...
20000 records created ...
25000 records created ...
30000 records created ...
35000 records created ...
40000 reco…
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In GitLab by @AKM2022on Sep 27, 2018, 11:29
I Just tried this database and found some issues. The search pattern of chemical name is case sensitive, for example it's not displaying anything if I type…
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![ccdc_1](https://cloud.githubusercontent.com/assets/24659514/23046748/55fc08ea-f460-11e6-946d-058ba32d909e.png)
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Archived - will probably have all our donations funnel to CCDC anyway
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It seems that the continuous collision checking mode employed by [omplapp](https://github.com/ompl/omplapp/) is CCDC_CONSERVATIVE_ADVANCEMENT
(see [FCLMethodWrapper.h#L117](https://github.com/ompl/omp…
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There are a lot of possible databases beyond PQR and PDB:
- [ ] Materials Project
- [ ] PubChemQC http://pccdb.org/
- [ ] Crystallographic Open Database
- [ ] ZINC
- [ ] MOF database
Maybe a…
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hello, I am curious whether this approach of covalent docking can be extended to non-protein structures like heme and other small molecules.
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First, Thank you for your great jobs! i have some questions for running this code, cloud you please describe in detail the running process of this code, such as ccdc, how obtain the data_path : 'F:\La…
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In the CCDC interface, when using the 'chart time series for pixel' functionality it would be useful to be able to export a CSV with the data necessary to recreate the trend as well as an image (JPG o…
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## Environment Information
Open Babel version:3.1.1
Operating system and version: 5.15.0-121-generic Ubuntu
I have compiled
## Expected Behavior
The problem is related to the option "-ag" in…