AABY
Automated AMBER System Builder
Installation
AABY can now be installed via pip, so we recommend that you use mamba/conda to create a virtual environment to install the necessary packages in which can be done in a single step using the command below.
micromamba env create -n AABY -f environment.yml
Usage
Example:
python -m aaby.scripts.AABY -f INPUT.pdb --chains A --ph 7.4 --coby-yaml coby_input.yaml --antechamber True --mol2 UNK --nc 0
For help use
python -m aaby.scripts.AABY -h
Example of input coby file (coby_input.yaml)
- -box
- 15
- 15
- 15
- -membrane
- lipid:POPC:6
- lipid:CHL:4
- -protein
- file:{protein_pdb}
- charge:0
1 maintainer
Metadata
1 maintainer
Release files for AABY 0.1.5
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | Provenance | |
|---|---|---|---|---|
| aaby-0.1.5.tar.gz | 1.1 MB | Without provenance | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| aaby-0.1.5-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 2.3 MB
Release files / aaby-0.1.5.tar.gz
| Download URL | aaby-0.1.5.tar.gz |
|---|---|
| Size | 1.1 MB |
| Tags | Source |
|
SHA-256 checksum How to use checksums |
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|
|
BLAKE2b-256 checksum How to use checksums |
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|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/6.2.0 CPython/3.12.11
|
Release files / aaby-0.1.5-py3-none-any.whl
| Download URL | aaby-0.1.5-py3-none-any.whl |
|---|---|
| Size | 1.2 MB |
| Tags | Python 3 |
|
SHA-256 checksum How to use checksums |
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|
|
BLAKE2b-256 checksum How to use checksums |
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|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/6.2.0 CPython/3.12.11
|
Security for AABY 0.1.5
Provenance
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No provenance found
None of the files in this release were uploaded with provenance metadata.
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