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Error when use_peleffy: true in both versions of pele_platform

Status: Open.

#165 In martimunicoy/peleffy;

· etiur opened on Dec 17, 2021

Alchemistry docs

documentationImprovements or additions to documentationImprovements or additions to documentation

Status: Open.

#160 In martimunicoy/peleffy;

· martimunicoy opened on Dec 15, 2021

Add examples for peleffy 1.3.0

documentationImprovements or additions to documentationImprovements or additions to documentation

good first issueGood for newcomersGood for newcomers

Status: Open.

#141 In martimunicoy/peleffy;

· martimunicoy opened on Apr 20, 2021

Report the basic guideline of the Impact template in the documentation

documentationImprovements or additions to documentationImprovements or additions to documentation

Status: Open.

#110 In martimunicoy/peleffy;

· martimunicoy opened on Nov 26, 2020

Support OpenFF's constraints

Status: Open.

#102 In martimunicoy/peleffy;

· martimunicoy opened on Nov 23, 2020

Support OpenFF's LibraryCharges

Status: Open.

#101 In martimunicoy/peleffy;

· martimunicoy opened on Nov 23, 2020

Add individual tests for the RDKit toolkit

testingTesting and benchmarking developmentTesting and benchmarking development

Status: Open.

#96 In martimunicoy/peleffy;

· martimunicoy opened on Nov 17, 2020

Correction of bad geometries

Status: Open.

#95 In martimunicoy/peleffy;

· carlesperez94 opened on Nov 17, 2020

Test offpele with complex non-standard residues

testingTesting and benchmarking developmentTesting and benchmarking development

Status: Open.

#81 In martimunicoy/peleffy;

· martimunicoy opened on Oct 30, 2020

Specify dependency versions

enhancementNew feature or requestNew feature or request

Status: Open.

#75 In martimunicoy/peleffy;

· martimunicoy opened on Oct 21, 2020

Consider replacing the use of label_molecules() by create_openmm_system() from OFF's ForceField

questionFurther information is requestedFurther information is requested

Status: Open.

#25 In martimunicoy/peleffy;

· martimunicoy opened on Aug 6, 2020

Check compatibility between 1-4 scaling factors between OpenFF and PELE

questionFurther information is requestedFurther information is requested

Status: Open.

#24 In martimunicoy/peleffy;

· martimunicoy opened on Aug 6, 2020