Silicos-it chemoinformatics

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1–30 of 44

Welcome to the user group of Silicos-it!

This group is all about sharing information on the tools and services of Silicos-it, and to provide our users an open vehicle within to discuss about potential new features, bugs, annoyances and other stuff that needs to be shared within the chemoinformatics community.

Please join us for many open discussions!

- Hans

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4/29/22

installation error filter-it 1.0.2 on Ubuntu 18.04

Hello, I am unable to install filter-it on Ubuntu 18.04. Should I change the default gcc / g++

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installation error filter-it 1.0.2 on Ubuntu 18.04

Hello, I am unable to install filter-it on Ubuntu 18.04. Should I change the default gcc / g++

4/29/22

11/15/21

fiilter-it fedora 35

Trying to compile filter-it latest version on fedora 35. cmake, compilers and libraries including

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fiilter-it fedora 35

Trying to compile filter-it latest version on fedora 35. cmake, compilers and libraries including

11/15/21

michael...@benevolent.ai, … Vadim Kotov5

4/28/21

Align-it v1.0.4 installation errors

forgot one more command: you need to activate the new environment after you created it: conda create

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Align-it v1.0.4 installation errors

forgot one more command: you need to activate the new environment after you created it: conda create

4/28/21

nuk compchem, shobarium2

4/10/20

shape-it example

John, are you still looking for a shape-it example? On Saturday, November 17, 2018 at 8:04:22 PM UTC-

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shape-it example

John, are you still looking for a shape-it example? On Saturday, November 17, 2018 at 8:04:22 PM UTC-

4/10/20

9/30/19

Per feature matching from align-it

Hello, is it possible to get the information from an align-it run which features of the pharmacophore

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Per feature matching from align-it

Hello, is it possible to get the information from an align-it run which features of the pharmacophore

9/30/19

francois.b...@gmail.com, Márton Vass2

9/30/19

perception of CF3 groups in Pharao (now Align-it)

Hello, align-it still doesn't assign a hydrophobic feature to CF3 groups. Is there a way to

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perception of CF3 groups in Pharao (now Align-it)

Hello, align-it still doesn't assign a hydrophobic feature to CF3 groups. Is there a way to

9/30/19

Estanislao Márquez

2/11/19

Problem Installing filter-it

I can't install it in my computer (Ubuntu 18). The installation output an error messages (

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Problem Installing filter-it

I can't install it in my computer (Ubuntu 18). The installation output an error messages (

2/11/19

11/2/17

compiling stript-it error. Please help me check which lib should be added and how to add the lib

step 1: cmake OpenBabel include directories: /home/localadm/source/openbabel-install/include

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compiling stript-it error. Please help me check which lib should be added and how to add the lib

step 1: cmake OpenBabel include directories: /home/localadm/source/openbabel-install/include

11/2/17

Helena den Haan

1/17/17

Asignation of HACC to pharmacophore model Align-it

Dear all, I am trying to build a pharmacophore model for TAE-684 using Align-it pymol pluggin. I

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Asignation of HACC to pharmacophore model Align-it

Dear all, I am trying to build a pharmacophore model for TAE-684 using Align-it pymol pluggin. I

1/17/17

8/8/16

Different results for same SMILES in different sdf files, using PAINS.sieve -- why?

Hi, Can someone help me with 2 questions about using filter-it at the command line? 1. When I use

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Different results for same SMILES in different sdf files, using PAINS.sieve -- why?

Hi, Can someone help me with 2 questions about using filter-it at the command line? 1. When I use

8/8/16

lena.ka...@gmail.com

5/20/16

Strip-it installation on windows

Hi, I am trying to install strip-it on my windows computer. All manuals describe the installation on

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Strip-it installation on windows

Hi, I am trying to install strip-it on my windows computer. All manuals describe the installation on

5/20/16

hmohamm...@gmail.com

4/1/16

mychem on 10.10.5 osx

I have followed instructions to install mychem on my mac (OS X yosemite 10.10.5) but I was not

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mychem on 10.10.5 osx

I have followed instructions to install mychem on my mac (OS X yosemite 10.10.5) but I was not

4/1/16

11/20/15

Importing pharmacophores from LigandScout

Hello, is it possible to convert LigandScout pharmacophores into AlignIt format? If so, has somebody

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Importing pharmacophores from LigandScout

Hello, is it possible to convert LigandScout pharmacophores into AlignIt format? If so, has somebody

11/20/15

ja...@vclinbio.com

4/11/15

Aligning ligand based pharmacophore to a protein cavity based pharmacophore

Dear Silicos Admin, Firstly, thank you for providing the software 'Align-it' freely for

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Aligning ligand based pharmacophore to a protein cavity based pharmacophore

Dear Silicos Admin, Firstly, thank you for providing the software 'Align-it' freely for

4/11/15

Hans De Winter, Douglas Houston2

10/3/14

Silicos-it website again online (as www.silicos-it.be)

Great news, thanks for the update! On Sunday, 28 September 2014 11:13:48 UTC+1, Hans De Winter wrote:

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Silicos-it website again online (as www.silicos-it.be)

Great news, thanks for the update! On Sunday, 28 September 2014 11:13:48 UTC+1, Hans De Winter wrote:

10/3/14

amr hamed, Jan Domanski3

9/5/14

Site is down why?

backup hosted at https://github.com/jandom/silicos-it-website On Friday, August 8, 2014 3:42:56 PM

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Site is down why?

backup hosted at https://github.com/jandom/silicos-it-website On Friday, August 8, 2014 3:42:56 PM

9/5/14

9/5/14

Hi folks, The contents of the silicos-it.com website are being hosted at https://github.com/jandom/

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Hi folks, The contents of the silicos-it.com website are being hosted at https://github.com/jandom/

9/5/14

Emilio Angelina

7/1/14

question about alignment optimization

Dear shape-it developers Where can i get additional information about how shape-it (and align-it)

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question about alignment optimization

Dear shape-it developers Where can i get additional information about how shape-it (and align-it)

7/1/14

Emilio Angelina

4/18/14

shape-it: error while loading shared libraries: libopenbabel.so.4

Hi everyone Could someone help me with the following error that I got while trying to compile shape-

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shape-it: error while loading shared libraries: libopenbabel.so.4

Hi everyone Could someone help me with the following error that I got while trying to compile shape-

4/18/14

Basil Hartzoulakis, … manish kesherwani4

1/13/14

Align-it Installation on 64-bit Centos

Hi sir, i am Manish Kesherwani .i am interested to install Align-IT but it showing same problem above

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Align-it Installation on 64-bit Centos

Hi sir, i am Manish Kesherwani .i am interested to install Align-IT but it showing same problem above

1/13/14

6/27/13

Packaging align-it for Ubuntu

As Jan Domanski pointed out, align-it has also been packaged for Ubuntu: https://launchpad.net/~

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Packaging align-it for Ubuntu

As Jan Domanski pointed out, align-it has also been packaged for Ubuntu: https://launchpad.net/~

6/27/13

6/27/13

Packaging shape-it for Ubuntu

Jan Domanski managed to package shape-it for Ubuntu (https://launchpad.net/~jandom-gmail/+archive/

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Packaging shape-it for Ubuntu

Jan Domanski managed to package shape-it for Ubuntu (https://launchpad.net/~jandom-gmail/+archive/

6/27/13

6/27/13

Strip-it 1.0.2 released

Dear all, Strip-it version 1.0.2 has been released and is now available for download from our website

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Strip-it 1.0.2 released

Dear all, Strip-it version 1.0.2 has been released and is now available for download from our website

6/27/13

4/26/13

Filter-it 1.0.2 released

All, Version 1.0.2. of filter-it has been released and is now downloadable from www.silicos-it.com .

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Filter-it 1.0.2 released

All, Version 1.0.2. of filter-it has been released and is now downloadable from www.silicos-it.com .

4/26/13

Evert Homan, Hans De Winter2

4/8/13

Conformational flexibility

Hi Evert, both tools do not take conformational flexibility into account. If you need this, you

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Conformational flexibility

Hi Evert, both tools do not take conformational flexibility into account. If you need this, you

4/8/13

Jason Greenwald2

3/19/13

Strip-it installation help OS X

Solved! (mostly) On Tuesday, March 19, 2013 9:13:22 AM UTC+1, Jason Greenwald wrote: On OS X, the

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Strip-it installation help OS X

Solved! (mostly) On Tuesday, March 19, 2013 9:13:22 AM UTC+1, Jason Greenwald wrote: On OS X, the

3/19/13

vasil...@gmail.com, Hans De Winter7

2/26/13

SOM-IT installation error

Hi Hans Thats great thanks Basil

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SOM-IT installation error

Hi Hans Thats great thanks Basil

2/26/13

2/21/13

Re: once more question

Dear Dimitry, 1) regarding the align-it plug-in: it is defintely not designed for creating

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Re: once more question

Dear Dimitry, 1) regarding the align-it plug-in: it is defintely not designed for creating

2/21/13

Dmitry Ziolkovskiy, Hans De Winter6

2/21/13

trying to send files again

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trying to send files again

2/21/13

Dmitry Ziolkovskiy, Hans De Winter2

2/13/13

Shared feature pharmacophore

Hi Dmitry- not automatically. You'll have to align all the ligands and then manually merge

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Shared feature pharmacophore

Hi Dmitry- not automatically. You'll have to align all the ligands and then manually merge

2/13/13

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