openadmet-toolkit
Toolkit for large scale ADMET modelling
File Explorer
- CI.yaml
- CONTRIBUTING.md
- PULL_REQUEST_TEMPLATE.md
- openadmet_toolkit.yaml
- create_conda_env.py
- README.md
- README.md
- README.md
- api.rst
- conf.py
- developer_guide.rst
- getting_started.rst
- index.rst
- make.bat
- Makefile
- README.md
- requirements.yaml
- user_guide.rst
- __init__.py
- activity_funcs.py
- data_curation.py
- filters.py
- rdkit_funcs.py
- retrosynth.py
- cli.py
- cofolding.py
- __init__.py
- boltz.py
- chai1.py
- cofold_base.py
- ivive_scaling_factors.json
- __init__.py
- chembl.py
- chembl_experimental.py
- pdb.py
- process_utils.py
- rcsb_utils.py
- __init__.py
- filter_base.py
- physchem_filters.py
- __init__.py
- test_cheminf.py
- test_data_curation.py
- test_cofold_imports.py
- __init__.py
- test_data.py
- __init__.py
- test_filtering.py
- __init__.py
- ahr_AID_743122_datatable.csv
- AID_410_pubchem_test_data.csv
- chembl_1A2_test_data.csv
- ChEMBL_permissive_CYP1A2_CHEMBL3356_raw.parquet
- ChEMBL_permissive_CYP2D6_CHEMBL289_raw.parquet
- ChEMBL_permissive_CYP3A4_CHEMBL340_raw.parquet
- filtering_test_data.csv
- pchembl_data.yaml
- processed_ahr.parquet
- processed_cyp1a2.parquet
- processed_cyp2d6.parquet
- processed_cyp3a4.parquet
- processed_pchembl_data.yaml
- processed_pubchem_data.yaml
- processed_pxr.parquet
- pubchem_data.yaml
- pxr_AID_1347033_datatable.csv
- __init__.py
- datafiles.py
- test_utils.py
- __init__.py
- presentation.py
- credentials.py
- s3.py
- __init__.py
- py.typed
- .codecov.yml
- .gitattributes
- .gitignore
- .lgtm.yml
- .pre-commit-config.yaml
- .readthedocs.yml
- CODE_OF_CONDUCT.md
- LICENSE
- MANIFEST.in
- pyproject.toml
- README.md
- setup.cfg
# Use via CDN
jsDelivrjsDelivr serves any public GitHub repository as a CDN with zero setup. Pick a version and a file to get a ready-to-paste link and snippet.
Command Glossary
Commands referenced in this DOCs, explained below.
mamba
View Details ▼
mamba
Fast, cross-platform package manager, intended as a drop-in replacement for conda.
Some subcommands such as `repoquery` have their own usage documentation.
See also: `conda`.
mamba create {{[-n|--name]}} {{environment_name}} {{python=3.10 matplotlib}}
Create a new environment, installing the specified packages into it:
mamba install {{[-c|--channel]}} {{conda-forge}} {{python=3.6 numpy}}
Install packages into the current environment, specifying the package channel:
mamba update {{[-a|--all]}}
Update all packages in the current environment:
python
View Details ▼
python
Python language interpreter.
python
Start a REPL (interactive shell):
python {{path/to/file.py}}
Execute a specific Python file:
python -i {{path/to/file.py}}
Execute a specific Python file and start a REPL: