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Trent E. Balius
Mar 10
Re: error while compiling
Forwarding to dock-fans. Take care, Trent ====================================== Trent E. Balius, PhD
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Re: error while compiling
Forwarding to dock-fans. Take care, Trent ====================================== Trent E. Balius, PhD
Mar 10
Chad Burdyshaw
Mar 6
dock3.7 to dock3.8
I'm trying to transition from using dock3.7 to dock3.8. We are migrating to allow python3
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dock3.7 to dock3.8
I'm trying to transition from using dock3.7 to dock3.8. We are migrating to allow python3
Mar 6
Eduard Neu
,
Trent E. Balius
3
Feb 27
UnboundLocalError: local variable 'linecount' referenced before assignment
Hi Trent, I'm using python 2.7.18. Apparently there were some incompatibility issues with python
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UnboundLocalError: local variable 'linecount' referenced before assignment
Hi Trent, I'm using python 2.7.18. Apparently there were some incompatibility issues with python
Feb 27
Ardelean Maria
Feb 23
Questions about failed build_database_ligand.sh
Hello everyone, I hope you are well. I am contacting you in regards to the "
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Questions about failed build_database_ligand.sh
Hello everyone, I hope you are well. I am contacting you in regards to the "
Feb 23
Riccardo Fusco
Feb 22
UCSF DOCK Scripting
Hi all, I do have a question. There is any way to script the receptor preparation expecially the
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UCSF DOCK Scripting
Hi all, I do have a question. There is any way to script the receptor preparation expecially the
Feb 22
Trent E. Balius
Feb 22
Re: DOCK6 Installation Question
Hi Katarina, I am cc'ing the dock_fans mailing list in case this can help other users. What Linux
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Re: DOCK6 Installation Question
Hi Katarina, I am cc'ing the dock_fans mailing list in case this can help other users. What Linux
Feb 22
Jason Ochoada
, …
Trent E. Balius
6
Feb 17
OpenEye license requirements?
Hi, DOCK 3.8 has moved to python 3. Take care, Trent ====================================== Trent E.
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OpenEye license requirements?
Hi, DOCK 3.8 has moved to python 3. Take care, Trent ====================================== Trent E.
Feb 17
Purnawan Pontana Putra
, …
Purnawan P
4
Feb 7
Asking DOCK6.10
Thank you On Tuesday, 7 February 2023 at 19:26:04 UTC+7 tbalius wrote: Hi Purnawan, See also this
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Asking DOCK6.10
Thank you On Tuesday, 7 February 2023 at 19:26:04 UTC+7 tbalius wrote: Hi Purnawan, See also this
Feb 7
Eduard Neu
, …
Trent E. Balius
3
Feb 6
Error with make test: /bin/sh: 1: ../../../bin/multigrid_fp_gen.py: not found
Hi Eddie, If looks like it can't find: ../../../bin/multigrid_fp_gen.py I wonder if this could be
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Error with make test: /bin/sh: 1: ../../../bin/multigrid_fp_gen.py: not found
Hi Eddie, If looks like it can't find: ../../../bin/multigrid_fp_gen.py I wonder if this could be
Feb 6
Eduard Neu
,
Trent E. Balius
2
Feb 6
How to install/get blastermaster?
Hi Eddie, blastermaster is available with DOCK3.7. I hope that this helps, Trent ====================
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How to install/get blastermaster?
Hi Eddie, blastermaster is available with DOCK3.7. I hope that this helps, Trent ====================
Feb 6
Scott Brozell
Jan 31
Announcement: Release of DOCK 6.10
We are pleased to announce the release of DOCK 6.10. DOCK is a suite of programs for molecular
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Announcement: Release of DOCK 6.10
We are pleased to announce the release of DOCK 6.10. DOCK is a suite of programs for molecular
Jan 31
Jason Ochoada
, …
Trent E. Balius
10
Jan 24
build_ligand_smiles script errors
Hi Everyone, Just an update here. We are still attempting to get this running correctly. We had an
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build_ligand_smiles script errors
Hi Everyone, Just an update here. We are still attempting to get this running correctly. We had an
Jan 24
Алина Лаврова
,
Trent E. Balius
2
Jan 17
MakeFile Error Ubuntu
Hi Alina, Try this: make DOCKBUILDFLAGS='-fallow-argument-mismatch' I hope that this helps,
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MakeFile Error Ubuntu
Hi Alina, Try this: make DOCKBUILDFLAGS='-fallow-argument-mismatch' I hope that this helps,
Jan 17
周盛福
,
John Bickel
2
11/21/22
Issues of cluster conformations by dock6 and dock.mpi
Hello! Without looking too deeply at how MPI is set up, it looks like DOCK6 may not be set up to do
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Issues of cluster conformations by dock6 and dock.mpi
Hello! Without looking too deeply at how MPI is set up, it looks like DOCK6 may not be set up to do
11/21/22
wadelkrid
,
John Bickel
2
11/21/22
Dock6.9 amber tuto
Hello! Unfortunately, I don't believe we have any Amber Score based tutorials, but we do have a
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Dock6.9 amber tuto
Hello! Unfortunately, I don't believe we have any Amber Score based tutorials, but we do have a
11/21/22
Xiangyu Dou
, …
Trent E. Balius
3
10/24/22
ERROR in the MTI tutorial of DOCK-3.7.5
Hi, It looks like the files are set to be in "/decoys_db2/" which would be a top level
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ERROR in the MTI tutorial of DOCK-3.7.5
Hi, It looks like the files are set to be in "/decoys_db2/" which would be a top level
10/24/22
david gae
10/22/22
charge scheme in docking
Dear Dock Community, Is there way to add methylene group in a planar state nearby a Heme like
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charge scheme in docking
Dear Dock Community, Is there way to add methylene group in a planar state nearby a Heme like
10/22/22
John Irwin
,
David Gae
2
9/20/22
Fwd:
Dear User, I used dock software heavily as a graduate student, here is what I have tried a while ago:
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Fwd:
Dear User, I used dock software heavily as a graduate student, here is what I have tried a while ago:
9/20/22
Ardelean Maria
, …
Jason Ochoada
4
8/30/22
Error using cxcalc
Hello Trent! Thanks for the response. Happy to give that a try and report back. Much appreciated,
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Error using cxcalc
Hello Trent! Thanks for the response. Happy to give that a try and report back. Much appreciated,
8/30/22
Thomas Graham
, …
John Irwin
3
7/19/22
cxcalc no longer free under academic license
We are having the same kind of negotiation. We are hoping to have a licensing conversation with them
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cxcalc no longer free under academic license
We are having the same kind of negotiation. We are hoping to have a licensing conversation with them
7/19/22
Scott Brozell
7/8/22
Re: DOCK install with MacBook M1 processor
Hi Andy, We haven't yet tested on an M1 MacBook. What is the compiler version? gfortran -v I
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Re: DOCK install with MacBook M1 processor
Hi Andy, We haven't yet tested on an M1 MacBook. What is the compiler version? gfortran -v I
7/8/22
wadelkrid
,
John Bickel
7
6/30/22
problem with footprint
Ok, I will do that. thx so much my Prof. I am very glad and so happy. Le jeu. 30 juin 2022 à 18:22,
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problem with footprint
Ok, I will do that. thx so much my Prof. I am very glad and so happy. Le jeu. 30 juin 2022 à 18:22,
6/30/22
Mehmet Cetin
6/2/22
general question
dear all,, forgive my question,, but,, it seems like docking applications aren't particularly
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general question
dear all,, forgive my question,, but,, it seems like docking applications aren't particularly
6/2/22
Steven Pak
5/12/22
Re: Dock6 acceptable poses
Hello Danny, As for your question, no it isn't based on the AMBER score energy protocol. We have
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Re: Dock6 acceptable poses
Hello Danny, As for your question, no it isn't based on the AMBER score energy protocol. We have
5/12/22
Chang Jang
4/4/22
covalent docking
Dear Dock Fans, I have recently downloaded DOCK 3.7. I am interested in a covalent docking of EGFR +
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covalent docking
Dear Dock Fans, I have recently downloaded DOCK 3.7. I am interested in a covalent docking of EGFR +
4/4/22
Jason Ochoada
,
John Irwin
3
3/30/22
Parameters for creating matching DB2 files to ZINC
Hi John, Thanks for the reply. To clarify the script run as is in it's default configuration is
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Parameters for creating matching DB2 files to ZINC
Hi John, Thanks for the reply. To clarify the script run as is in it's default configuration is
3/30/22
Ardelean Maria
3/30/22
tldr.docking.org queries
Dear Dock fans group, I hope you are doing well. My name is Maria Ardelean and I am a Pharmacology
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tldr.docking.org queries
Dear Dock fans group, I hope you are doing well. My name is Maria Ardelean and I am a Pharmacology
3/30/22
Ardelean Maria
,
Trent E. Balius
3
3/29/22
DOCK6 and db2 files
Dear Trent, Apologies for my delayed e-mail, I have just seen your response. Thank you very much for
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DOCK6 and db2 files
Dear Trent, Apologies for my delayed e-mail, I have just seen your response. Thank you very much for
3/29/22
wadelkrid
3/28/22
Mettaloenzyme docking
Hello everyone, Wish everybody good even all your famillies. Im here, need your help. Im asking you
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Mettaloenzyme docking
Hello everyone, Wish everybody good even all your famillies. Im here, need your help. Im asking you
3/28/22
Jason Ochoada
,
John Irwin
3
3/24/22
What Chemaxon License is needed for DOCK 3.7 to make DB2 files?
Hi John, Great! Thank you. Yes we want to be able to process our own molecules into DB2 files for
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What Chemaxon License is needed for DOCK 3.7 to make DB2 files?
Hi John, Great! Thank you. Yes we want to be able to process our own molecules into DB2 files for
3/24/22