Welcome to PaddleHelix Helper¶
Installation¶
OS support¶
Windows, Linux and OSX
Python version¶
Python 3.6, 3.7
Dependencies¶
PaddlePaddle >= 2.0.0rc0
pgl >= 2.1
Quick Start¶
PaddleHelix can be installed directly with
pip
:
$ pip install paddlehelix
or install from source:
$ pip install --upgrade git+https://github.com/PaddlePaddle/PaddleHelix.git
Note
Please check our Installation guide part for full installation prerequisites and guide.
Tutorials¶
We provide abundant Tutorials to help you navigate the repository and start quickly.
PaddleHelix is based on PaddlePaddle, a high-performance Parallelized Deep Learning Platform.
Examples¶
Guide for developers¶
If you need help in modifying the source code of PaddleHelix, please see our Guide for developers.
Contribution¶
If you would like to develop and maintain PaddleHelix with us, please refer to our GitHub repo.
- pahelix.datasets
- 1. pahelix.featurizers
- 2. pahelix.model_zoo
- 3. pahelix.networks
- 4. pahelix.utils
- 4.1. basic_utils
- 4.2. compound_tools
Compound3DKit
CompoundKit
CompoundKit.atom_to_feat_vector()
CompoundKit.check_partial_charge()
CompoundKit.get_atom_feature_id()
CompoundKit.get_atom_feature_size()
CompoundKit.get_atom_names()
CompoundKit.get_atom_value()
CompoundKit.get_bond_feature_id()
CompoundKit.get_bond_feature_size()
CompoundKit.get_bond_value()
CompoundKit.get_daylight_functional_group_counts()
CompoundKit.get_maccs_fingerprint()
CompoundKit.get_morgan2048_fingerprint()
CompoundKit.get_morgan_fingerprint()
CompoundKit.get_ring_size()
check_smiles_validity()
create_standardized_mol_id()
get_atom_feature_dims()
get_bond_feature_dims()
get_gasteiger_partial_charges()
get_largest_mol()
mol_to_geognn_graph_data()
mol_to_geognn_graph_data_MMFF3d()
mol_to_geognn_graph_data_raw3d()
mol_to_graph_data()
new_mol_to_graph_data()
new_smiles_to_graph_data()
rdchem_enum_to_list()
safe_index()
split_rdkit_mol_obj()
- 4.3. data_utils
- 4.4. language_model_tools
- 4.5. protein_tools
- 4.6. splitters
- 4.7. Helpful Link