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How to integrate E3FP fingerprints of multiple conformations of a molecule

Status: Open.

#87 In keiserlab/e3fp;

· model-fps opened on Nov 30, 2024

How to disable |INFO| message?

Status: Open.

#78 In keiserlab/e3fp;

· amolpatil1983 opened on Oct 3, 2024

problems encountered upon installation

Status: Open.

#74 In keiserlab/e3fp;

· slchan3 opened on May 13, 2024

Question about fingerprints of stereoisomers

Status: Open.

#72 In keiserlab/e3fp;

· BJWiley233 opened on Jun 15, 2023

Replacing python_utilities.parallel

Status: Open.

#65 In keiserlab/e3fp;

· sethaxen opened on Jun 2, 2022

e3fp for diatomic molecules

Status: Open.

#58 In keiserlab/e3fp;

· FanwangM opened on Aug 16, 2021

Why you can not generate fingerprints with multiples x3?

Status: Open.

#56 In keiserlab/e3fp;

· PARODBE opened on Feb 12, 2021

ERROR|Error generating fingerprints for . Traceback (most recent call last):

Status: Open.

#55 In keiserlab/e3fp;

· PARODBE opened on Feb 10, 2021

problem with smart_open ?

Status: Open.

#47 In keiserlab/e3fp;

· slchan3 opened on Oct 23, 2020

Database I/O and conformer/fingerprint storage

question

Status: Open.

#36 In keiserlab/e3fp;

· aparente-nurix opened on Aug 15, 2019

Add timeout feature during conformer generation

enhancement

Status: Open.

#34 In keiserlab/e3fp;

· wujinkui opened on Jul 22, 2019

HDF5 writing errors due to previously generated conformers

Status: Open.

#21 In keiserlab/e3fp;

· 8li opened on May 19, 2017