uibcdf OpenPharmacophore issues

uibcdf / OpenPharmacophore

An open library to work with pharmacophores.

https://www.uibcdf.org/OpenPharmacophore

MIT License

33 stars 10 forks source link

issues

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Added chemblwebresource client to docs environment

#36 Daniel-Ibarrola closed 2 years ago
0
__init__.py added to each subfolder

#35 Daniel-Ibarrola closed 2 years ago
0
Added __init__.py to utils folder

#34 Daniel-Ibarrola closed 2 years ago
0
Dynamic Pharmacophores and Drawing

#33 Daniel-Ibarrola closed 2 years ago
1
Pharmacophoric Point class

#32 Daniel-Ibarrola closed 2 years ago
0
Added and updated tests

#31 Daniel-Ibarrola closed 2 years ago
1
ZINC virtual screening

#30 Daniel-Ibarrola closed 2 years ago
1
PubChem

#29 Daniel-Ibarrola closed 2 years ago
1
ZINC database

#28 Daniel-Ibarrola closed 2 years ago
1
Structured Based Pharmacophores

#27 Daniel-Ibarrola closed 3 years ago
1
MOE pharmacophores

#26 Daniel-Ibarrola closed 3 years ago
1
Virtual Screening

#25 Daniel-Ibarrola closed 3 years ago
1
Direction Vectors

#24 Daniel-Ibarrola closed 3 years ago
1
Added/updated tests and docstrings

#23 Daniel-Ibarrola closed 3 years ago
1
Pharmacophore subclasses

#22 Daniel-Ibarrola closed 3 years ago
1
Better way to show the documentation of a class in the API section

#21 dprada opened 3 years ago
0
Export to pharmer format

#20 Daniel-Ibarrola closed 3 years ago
1
A native format file is needed for a single pharmacophore and a library of pharmacophores

#19 dprada opened 3 years ago
0
Working with Pharmer and Pharmit pharmacophores

#18 dprada closed 2 years ago
1
Input of external pharmacophores 'autodetecting' the format

#17 dprada opened 3 years ago
0
Adding _private_tools directory

#16 dprada closed 3 years ago
0
ambermd channel is needed to install molsysmt as dependency

#15 dprada closed 3 years ago
1
First attempt to include a class to define a Pharmacophore (with subclasses: features and shapes)

#14 dprada closed 3 years ago
1
First attempt to find the common pharmacophores

#13 Daniel-Ibarrola closed 3 years ago
0
Added a playground notebook for ligand-based pharmacophores

#12 Daniel-Ibarrola closed 3 years ago
0
What would be the way to set the versions numbering?

#5 dprada closed 3 years ago
6
setuptools or numpy.distutils for the setup.py file?

#4 dprada closed 3 years ago
3
Should we use the MOLSSI Cookie-cutter?

#2 dprada closed 3 years ago
5

uibcdf / OpenPharmacophore

issues

Added chemblwebresource client to docs environment

init.py added to each subfolder

Added init.py to utils folder

Dynamic Pharmacophores and Drawing

Pharmacophoric Point class

Added and updated tests

ZINC virtual screening

PubChem

ZINC database

Structured Based Pharmacophores

MOE pharmacophores

Virtual Screening

Direction Vectors

Added/updated tests and docstrings

Pharmacophore subclasses

Better way to show the documentation of a class in the API section

Export to pharmer format

A native format file is needed for a single pharmacophore and a library of pharmacophores

Working with Pharmer and Pharmit pharmacophores

Input of external pharmacophores 'autodetecting' the format

Adding _private_tools directory

ambermd channel is needed to install molsysmt as dependency

First attempt to include a class to define a Pharmacophore (with subclasses: features and shapes)

First attempt to find the common pharmacophores

Added a playground notebook for ligand-based pharmacophores

What would be the way to set the versions numbering?

setuptools or numpy.distutils for the setup.py file?

Should we use the MOLSSI Cookie-cutter?