nlesc-nano/swan issues and pull requests

#48 - use only positive values to train the models

Pull Request - State: closed - Opened by felipeZ about 4 years ago - 1 comment

#47 - Add proper types

Issue - State: closed - Opened by felipeZ about 4 years ago - 1 comment
Labels: documentation, enhancement

#47 - Add proper types

Issue - State: closed - Opened by felipeZ about 4 years ago - 1 comment
Labels: documentation, enhancement

#46 - Make Pytorch geometric optional

Issue - State: open - Opened by felipeZ about 4 years ago - 1 comment
Labels: enhancement

#45 - Move properties calculation to its own repo

Pull Request - State: closed - Opened by felipeZ over 4 years ago

#45 - Move properties calculation to its own repo

Pull Request - State: closed - Opened by felipeZ over 4 years ago

#44 - Move properties calculation and filtering to their own repo

Issue - State: closed - Opened by felipeZ over 4 years ago - 1 comment

#43 - remove the sql interface

Pull Request - State: closed - Opened by felipeZ over 4 years ago

#43 - remove the sql interface

Pull Request - State: closed - Opened by felipeZ over 4 years ago

#42 - Docs

Pull Request - State: closed - Opened by felipeZ over 4 years ago
Labels: documentation

#42 - Docs

Pull Request - State: closed - Opened by felipeZ over 4 years ago
Labels: documentation

#41 - Distribute the properties computations

Issue - State: closed - Opened by felipeZ over 4 years ago

#41 - Distribute the properties computations

Issue - State: closed - Opened by felipeZ over 4 years ago

#40 - remove horovod

Issue - State: closed - Opened by felipeZ over 4 years ago - 1 comment

#40 - remove horovod

Issue - State: closed - Opened by felipeZ over 4 years ago - 1 comment

#39 - Add documentation for filtering

Issue - State: closed - Opened by felipeZ over 4 years ago - 1 comment
Labels: documentation

#38 - fixed typo

Pull Request - State: closed - Opened by JensWehner over 4 years ago

#38 - fixed typo

Pull Request - State: closed - Opened by JensWehner over 4 years ago

#37 - remove duplicate CAT functionality

Pull Request - State: closed - Opened by felipeZ over 4 years ago

#36 - Remove duplicate functionality

Issue - State: closed - Opened by felipeZ over 4 years ago
Labels: enhancement

#36 - Remove duplicate functionality

Issue - State: closed - Opened by felipeZ over 4 years ago
Labels: enhancement

#35 - Create interface to database

Issue - State: closed - Opened by felipeZ over 4 years ago - 3 comments

#35 - Create interface to database

Issue - State: closed - Opened by felipeZ over 4 years ago - 3 comments

#34 - Workflow to compute molecular properties

Issue - State: closed - Opened by felipeZ over 4 years ago - 1 comment
Labels: enhancement

#34 - Workflow to compute molecular properties

Issue - State: closed - Opened by felipeZ over 4 years ago - 1 comment
Labels: enhancement

#33 - print the computed properties to filter

Pull Request - State: closed - Opened by felipeZ over 4 years ago

#33 - print the computed properties to filter

Pull Request - State: closed - Opened by felipeZ over 4 years ago

#32 - make pipeline more robust

Pull Request - State: closed - Opened by felipeZ over 4 years ago

#32 - make pipeline more robust

Pull Request - State: closed - Opened by felipeZ over 4 years ago

#31 - Add synthetic complexity score

Pull Request - State: closed - Opened by felipeZ over 4 years ago

#31 - Add synthetic complexity score

Pull Request - State: closed - Opened by felipeZ over 4 years ago

#30 - Filter

Pull Request - State: closed - Opened by felipeZ over 4 years ago

#30 - Filter

Pull Request - State: closed - Opened by felipeZ over 4 years ago

#29 - Make workflows for computing properties more robust

Issue - State: closed - Opened by felipeZ over 4 years ago - 1 comment
Labels: enhancement

#29 - Make workflows for computing properties more robust

Issue - State: closed - Opened by felipeZ over 4 years ago - 1 comment
Labels: enhancement

#28 - Filter

Pull Request - State: closed - Opened by felipeZ over 4 years ago

#28 - Filter

Pull Request - State: closed - Opened by felipeZ over 4 years ago

#27 - Add filter pipeline

Pull Request - State: closed - Opened by felipeZ over 4 years ago

#27 - Add filter pipeline

Pull Request - State: closed - Opened by felipeZ over 4 years ago

#26 - Filtering Pipeline

Issue - State: closed - Opened by felipeZ over 4 years ago - 2 comments
Labels: enhancement

#26 - Filtering Pipeline

Issue - State: closed - Opened by felipeZ over 4 years ago - 2 comments
Labels: enhancement

#25 - clean continuous integration and installation

Pull Request - State: closed - Opened by felipeZ over 4 years ago

#25 - clean continuous integration and installation

Pull Request - State: closed - Opened by felipeZ over 4 years ago

#24 - Use Horovod

Pull Request - State: closed - Opened by felipeZ about 5 years ago

#24 - Use Horovod

Pull Request - State: closed - Opened by felipeZ about 5 years ago

#23 - Distribute the model training

Issue - State: closed - Opened by felipeZ about 5 years ago
Labels: enhancement

#23 - Distribute the model training

Issue - State: closed - Opened by felipeZ about 5 years ago
Labels: enhancement

#22 - Use Variational autoencoder to predict new molecules

Issue - State: open - Opened by felipeZ about 5 years ago
Labels: enhancement

#22 - Use Variational autoencoder to predict new molecules

Issue - State: open - Opened by felipeZ about 5 years ago
Labels: enhancement

#21 - Implement a K-Fold cross validation function

Issue - State: closed - Opened by felipeZ about 5 years ago
Labels: enhancement

#21 - Implement a K-Fold cross validation function

Issue - State: closed - Opened by felipeZ about 5 years ago
Labels: enhancement

#20 - Use Molecular Graph convolutional Network

Issue - State: closed - Opened by felipeZ about 5 years ago
Labels: enhancement

#20 - Use Molecular Graph convolutional Network

Issue - State: closed - Opened by felipeZ about 5 years ago
Labels: enhancement

#19 - check properties physical validity

Issue - State: closed - Opened by felipeZ about 5 years ago
Labels: enhancement

#19 - check properties physical validity

Issue - State: closed - Opened by felipeZ about 5 years ago
Labels: enhancement

#18 - Train the models using GPU

Issue - State: closed - Opened by felipeZ about 5 years ago
Labels: enhancement

#18 - Train the models using GPU

Issue - State: closed - Opened by felipeZ about 5 years ago
Labels: enhancement

#17 - Normalize the label before train the model

Issue - State: closed - Opened by felipeZ over 5 years ago
Labels: enhancement

#17 - Normalize the label before train the model

Issue - State: closed - Opened by felipeZ over 5 years ago
Labels: enhancement

#16 - Devel

Pull Request - State: closed - Opened by felipeZ over 5 years ago

#16 - Devel

Pull Request - State: closed - Opened by felipeZ over 5 years ago

#15 - Update documentation Using new interface to Pytorch

Issue - State: closed - Opened by felipeZ over 5 years ago

#15 - Update documentation Using new interface to Pytorch

Issue - State: closed - Opened by felipeZ over 5 years ago

#14 - Replace DeepChem by Pytorch

Issue - State: closed - Opened by felipeZ over 5 years ago

#14 - Replace DeepChem by Pytorch

Issue - State: closed - Opened by felipeZ over 5 years ago

#13 - Create pipeline for the ligands

Issue - State: closed - Opened by felipeZ over 5 years ago - 5 comments
Labels: enhancement

#13 - Create pipeline for the ligands

Issue - State: closed - Opened by felipeZ over 5 years ago - 5 comments
Labels: enhancement

#12 - Implement encode-decode-predict workflow

Issue - State: closed - Opened by felipeZ over 5 years ago - 1 comment
Labels: enhancement

#12 - Implement encode-decode-predict workflow

Issue - State: closed - Opened by felipeZ over 5 years ago - 1 comment
Labels: enhancement

#11 - Download the data from the database

Issue - State: closed - Opened by felipeZ over 5 years ago - 2 comments
Labels: enhancement

#11 - Download the data from the database

Issue - State: closed - Opened by felipeZ over 5 years ago - 2 comments
Labels: enhancement

#10 - save the data in a database

Issue - State: closed - Opened by felipeZ over 5 years ago - 2 comments
Labels: enhancement

#10 - save the data in a database

Issue - State: closed - Opened by felipeZ over 5 years ago - 2 comments
Labels: enhancement

#9 - Use only comma separated values instead of spaces

Issue - State: closed - Opened by felipeZ over 5 years ago
Labels: enhancement

#9 - Use only comma separated values instead of spaces

Issue - State: closed - Opened by felipeZ over 5 years ago
Labels: enhancement

#8 - generalize workflow

Issue - State: closed - Opened by felipeZ over 5 years ago
Labels: enhancement

#8 - generalize workflow

Issue - State: closed - Opened by felipeZ over 5 years ago
Labels: enhancement

#7 - predict data for unknown smiles

Issue - State: closed - Opened by felipeZ over 5 years ago
Labels: enhancement

#7 - predict data for unknown smiles

Issue - State: closed - Opened by felipeZ over 5 years ago
Labels: enhancement

#6 - Use MyPy

Issue - State: closed - Opened by felipeZ over 5 years ago - 1 comment
Labels: enhancement

#6 - Use MyPy

Issue - State: closed - Opened by felipeZ over 5 years ago - 1 comment
Labels: enhancement

#5 - Create visualization of predicted values

Issue - State: closed - Opened by felipeZ over 5 years ago
Labels: enhancement

#5 - Create visualization of predicted values

Issue - State: closed - Opened by felipeZ over 5 years ago
Labels: enhancement

#4 - Compute the molecular volume/shape

Issue - State: closed - Opened by felipeZ over 5 years ago - 1 comment
Labels: enhancement

#4 - Compute the molecular volume/shape

Issue - State: closed - Opened by felipeZ over 5 years ago - 1 comment
Labels: enhancement

#3 - Implement interfaces to other regressor

Issue - State: closed - Opened by felipeZ over 5 years ago - 1 comment

#3 - Implement interfaces to other regressor

Issue - State: closed - Opened by felipeZ over 5 years ago - 1 comment

#2 - Mock the calls to ADF to test cosmo

Issue - State: closed - Opened by felipeZ over 5 years ago
Labels: enhancement

#2 - Mock the calls to ADF to test cosmo

Issue - State: closed - Opened by felipeZ over 5 years ago
Labels: enhancement

#1 - Create Full connected network to predict activity

Issue - State: closed - Opened by felipeZ over 5 years ago
Labels: enhancement

#1 - Create Full connected network to predict activity

Issue - State: closed - Opened by felipeZ over 5 years ago
Labels: enhancement

GitHub / nlesc-nano/swan issues and pull requests