stjames
STructured JSON Atom/Molecule Encoding Scheme
This is the Rowan schema for passing molecule/calculation data back and forth between different parts of the software.
This is not intended to be run as a standalone library: it's basically just a big composite Pydantic model which does some validation and intelligent default selection. (A benefit of doing validation on the client side is that it's transparent to the end user—you can see all of the settings that the calculation will use.)
Development
Install the locked development dependencies and RDKit extra:
uv sync --locked --extra rdkit
RDKit includes its own type stubs. If your existing environment had the separate
rdkit-stubs package installed, reinstall RDKit to restore any shared stub files
removed during the update:
uv sync --locked --extra rdkit --reinstall-package rdkit
1 maintainer
Metadata
1 maintainer
Release files for stjames 0.0.282
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| stjames-0.0.282.tar.gz | 1.4 MB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| stjames-0.0.282-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 1.6 MB
Release files / stjames-0.0.282.tar.gz
| Download URL | stjames-0.0.282.tar.gz |
|---|---|
| Size | 1.4 MB |
| Tags | Source |
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SHA-256 checksum How to use checksums |
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uv/0.13.1 {"installer":{"name":"uv","version":"0.13.1","subcommand":["publish"]},"python":null,"implementation":{"name":null,"version":null},"distro":{"name":"Ubuntu","version":"24.04","id":"noble","libc":null},"system":{"name":null,"release":null},"cpu":null,"openssl_version":null,"setuptools_version":null,"rustc_version":null,"ci":true}
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Release files / stjames-0.0.282-py3-none-any.whl
| Download URL | stjames-0.0.282-py3-none-any.whl |
|---|---|
| Size | 196.6 kB |
| Tags | Python 3 |
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SHA-256 checksum How to use checksums |
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uv/0.13.1 {"installer":{"name":"uv","version":"0.13.1","subcommand":["publish"]},"python":null,"implementation":{"name":null,"version":null},"distro":{"name":"Ubuntu","version":"24.04","id":"noble","libc":null},"system":{"name":null,"release":null},"cpu":null,"openssl_version":null,"setuptools_version":null,"rustc_version":null,"ci":true}
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