MolGFX
Documentation · Runnable Workbench notebook
MolGFX is a semantic molecular-rendering library for Python, Rust, and WebGPU. It renders structures supplied by MolFrame as interactive browser scenes or deterministic native images. MolGFX does not parse, fetch, dock, simulate, or open an application window.
Install
python -m pip install --upgrade "molgfx[jupyter]>=0.4.0"
Render a structure
import molframe
import molgfx
# Infer bonds so atom-and-bond representations have sticks to draw.
structure = molframe.read("structure.cif").infer_bonds()
scene = molgfx.Scene(structure)
scene.add(molgfx.rep.cartoon(target=molgfx.sel.protein(), color=molgfx.color.chain()))
scene.add(molgfx.rep.ball_and_stick(target=molgfx.sel.ligands()))
molgfx.Renderer().render_image(scene, size=(1920, 1080)).save("structure.png")
Use molgfx.viewer.Workbench in Jupyter for a browser WebGPU canvas, selection
commands, completion, history, and undo/redo. See the
Workbench notebook for haemoglobin (PDB 4HHB).
Targets are MolFrame queries, and the Workbench console speaks a small command language around them:
show cartoon, protein
select pocket, byres (within 5 of resname HEM) and protein
show licorice, $pocket
color orange, $pocket
Writing queries and commands walks through both, and the MolFrame query reference lists every keyword.
Status
Beta. Public APIs are available through the molgfx facade; MolFrame provides
structure input and molecular selection semantics.
License
1 maintainer
Metadata
1 maintainer
Release files for molgfx 0.4.0
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Built distributions (wheels)
| File | Reset | |||
|---|---|---|---|---|
| molgfx-0.4.0-cp312-abi3-win_amd64.whl | CPython 3.12 | abi3 | Windows x86-64 | Details |
| molgfx-0.4.0-cp312-abi3-manylinux_2_28_x86_64.whl | CPython 3.12 | abi3 | Linux glibc 2.28+ x86-64 | Details |
| molgfx-0.4.0-cp312-abi3-manylinux_2_28_aarch64.whl | CPython 3.12 | abi3 | Linux glibc 2.28+ ARM64 | Details |
| molgfx-0.4.0-cp312-abi3-macosx_11_0_arm64.whl | CPython 3.12 | abi3 | macOS 11.0+ ARM64 | Details |
| molgfx-0.4.0-cp312-abi3-macosx_10_12_x86_64.whl | CPython 3.12 | abi3 | macOS 10.12+ x86-64 | Details |
Total release size: 62.4 MB
Release files / molgfx-0.4.0-cp312-abi3-win_amd64.whl
| Download URL | molgfx-0.4.0-cp312-abi3-win_amd64.whl |
|---|---|
| Size | 13.0 MB |
| Tags | CPython 3.12 Windows x86-64 abi3 |
|
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| Download URL | molgfx-0.4.0-cp312-abi3-manylinux_2_28_x86_64.whl |
|---|---|
| Size | 13.0 MB |
| Tags | CPython 3.12 Linux glibc 2.28+ x86-64 abi3 |
|
SHA-256 checksum How to use checksums |
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| Download URL | molgfx-0.4.0-cp312-abi3-manylinux_2_28_aarch64.whl |
|---|---|
| Size | 12.5 MB |
| Tags | CPython 3.12 Linux glibc 2.28+ ARM64 abi3 |
|
SHA-256 checksum How to use checksums |
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| Size | 11.7 MB |
| Tags | CPython 3.12 abi3 macOS 11.0+ ARM64 |
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| Size | 12.3 MB |
| Tags | CPython 3.12 abi3 macOS 10.12+ x86-64 |
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