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(MetalDock) chemistry3@fedora:~/MetalDock/examples/example_runs/vacancy_coordination_sphere/GAUSSIAN$ metaldock -i input.ini
Traceback (most recent call last):
File "/home/chemistry3/.conda/envs/M…
DCB0I updated
3 weeks ago
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CoordGenParams has a treatNonterminalBondsToMetalAsZOBs flag that defaults to false.
I think this originally controlled all bonds to metals and was introduced to get better images of terminal bond…
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Hi,
Why does this term have a has_part relationship to enterobactin (CHEBI:28855)? We would expect has_functional_parent enterobactin. Or is this how metal ion coordination is represented in ChEBI?
…
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It will be useful to have GetIonicRad(int) in addition to GetCovalentRad(int) in OBElementTable
Reported by: @annulen
Original Ticket: [openbabel/feature-requests/150](https://sourceforge.net/p/open…
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### General information
* OS: macOS
* Hypervisor: vfkit
* Did you run `crc setup` before starting it (Yes/No)? Yes
* Running CRC on: Laptop
## CRC version
```bash
CRC version: 2.37.…
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Greetings,
The make3D function for molecules appears to be failing with some metals. It does not happen with every metal in my data set but I have attached an example metal of where is does fail.
…
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Currently the atom selection language lets you specify chain/residue/name etc. to determine which atom you are talking about, and is quite comprehensive. When dealing with the raw asymmetric unit coor…
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This is feature suggestion.
I run into this while trying to use SMILES to enter the cisplatin molecule. If one tries that:
```
Chem.MolFromSmiles("[Pt](N)(N)(Cl)(Cl)")
```
The result is a plan…
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Hi all, I have two question about how to options render style.
1. In VESTA, model can be render like 'Ball-and-stick' + 'cell polyhedral'. Is there any representation component in mol* will render …
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Currently Bowtie 2 does not build on [64-bit PowerPC and Power Architecture processors (ppc64/ppc64le)](https://en.wikipedia.org/wiki/Ppc64).
There are several portability issues (32/64-bit detecti…