From 2f41128c0e74d5189f4e1bf86f5d3658acc1d22a Mon Sep 17 00:00:00 2001 From: Navan Chauhan Date: Tue, 2 Jun 2020 23:25:49 +0530 Subject: Publish deploy 2020-06-02 23:25 --- feed.rss | 4 ++-- index.html | 2 +- .../index.html | 4 ++-- posts/2020-06-02-Compiling-AutoDock-Vina-on-iOS/index.html | 2 +- posts/index.html | 2 +- sitemap.xml | 2 +- tags/autodock-vina/index.html | 2 +- tags/cheminformatics/index.html | 2 +- tags/codesnippet/index.html | 2 +- tags/ios/index.html | 2 +- tags/jailbreak/index.html | 2 +- tags/moleculardocking/index.html | 2 +- tags/openbabel/index.html | 2 +- tags/tutorial/index.html | 2 +- 14 files changed, 16 insertions(+), 16 deletions(-) diff --git a/feed.rss b/feed.rss index a14888e..215ddb1 100644 --- a/feed.rss +++ b/feed.rss @@ -1,4 +1,4 @@ -Navan ChauhanWelcome to my personal fragment of the internet. Majority of the posts should be complete.https://navanchauhan.github.io/enTue, 2 Jun 2020 23:23:46 +0530Tue, 2 Jun 2020 23:23:46 +0530250https://navanchauhan.github.io/posts/2020-06-02-Compiling-AutoDock-Vina-on-iOSCompiling AutoDock Vina on iOSCompiling AutoDock Vina on iOShttps://navanchauhan.github.io/posts/2020-06-02-Compiling-AutoDock-Vina-on-iOSTue, 2 Jun 2020 23:23:00 +0530Compiling AutoDock Vina on iOS

Why? Because I can.

Installing makedepend

makedepend is a Unix tool used to generate dependencies of C source files. Most modern programes do not use this anymore, but then again AutoDock Vina's source code hasn't been changed since 2011. The first hurdle came when I saw that there was no makedepend command, neither was there any package on any development repository for iOS. So, I tracked down the original source code for makedepend (https://github.com/DerellLicht/makedepend). According to the repository this is actually the source code for the makedepend utility that came with some XWindows distribution back around Y2K. I am pretty sure there is a problem with my current compiler configuration because I had to manually edit the Makefile to provide the path to the iOS SDKs using the -isysroot flag.

Editting the Makefile

Original Makefile ( I used the provided mac Makefile base )

BASE=/usr/local +Navan ChauhanWelcome to my personal fragment of the internet. Majority of the posts should be complete.https://navanchauhan.github.io/enTue, 2 Jun 2020 23:25:41 +0530Tue, 2 Jun 2020 23:25:41 +0530250https://navanchauhan.github.io/posts/2020-06-02-Compiling-AutoDock-Vina-on-iOSCompiling AutoDock Vina on iOSCompiling AutoDock Vina on iOShttps://navanchauhan.github.io/posts/2020-06-02-Compiling-AutoDock-Vina-on-iOSTue, 2 Jun 2020 23:23:00 +0530Compiling AutoDock Vina on iOS

Why? Because I can.

Installing makedepend

makedepend is a Unix tool used to generate dependencies of C source files. Most modern programes do not use this anymore, but then again AutoDock Vina's source code hasn't been changed since 2011. The first hurdle came when I saw that there was no makedepend command, neither was there any package on any development repository for iOS. So, I tracked down the original source code for makedepend (https://github.com/DerellLicht/makedepend). According to the repository this is actually the source code for the makedepend utility that came with some XWindows distribution back around Y2K. I am pretty sure there is a problem with my current compiler configuration because I had to manually edit the Makefile to provide the path to the iOS SDKs using the -isysroot flag.

Editting the Makefile

Original Makefile ( I used the provided mac Makefile base )

BASE=/usr/local BOOST_VERSION=1_41 BOOST_INCLUDE = $(BASE)/include C_PLATFORM=-arch i386 -arch ppc -isysroot /Developer/SDKs/MacOSX10.5.sdk -mmacosx-version-min=10.4 @@ -33,7 +33,7 @@ include ../../makefile_common
$(pbpaste)

This is used in bash to evaluate the results of a command. In this scenario we are using it to get the contents of the clipboard.

The rest of the command is a normal Open Babel command to generate a 3D structure in PDBQT format and then save it as test.pdbqt

&&

This tells the termianl to only run the next part if the previous command runs succesfuly without any errors.

vina --receptor lu.pdbqt --center_x -9.7 --center_y 11.4 --center_z 68.9 --size_x 19.3 --size_y 29.9 --size_z 21.3 --ligand test.pdbqt -

This is just the docking command for AutoDock Vina. In the next part I will tell how to use PyMOL and a plugin to directly generate the coordinates in Vina format --center_x -9.7 --center_y 11.4 --center_z 68.9 --size_x 19.3 --size_y 29.9 --size_z 21.3 without needing to type them manually.

]]>
https://navanchauhan.github.io/posts/2020-05-31-compiling-open-babel-on-iosCompiling Open Babel on iOSCompiling Open Babel on iOShttps://navanchauhan.github.io/posts/2020-05-31-compiling-open-babel-on-iosSun, 31 May 2020 11:30:00 +0530Compiling Open Babel on iOS

Due to the fact that my summer vacations started today, I had the brilliant idea of trying to run open babel on my iPad. To give a little background, I had tried to compile AutoDock Vina using a cross-compiler but I had miserably failed.

I am running the Checkr1n jailbreak on my iPad and the Unc0ver jailbreak on my phone.

But Why?

Well, just because I can. This is literally the only reason I tried compiling it and also partially because in the long run I want to compile AutoDock Vina so I can do Molecular Docking on the go.

Let's Go!

How hard can it be to compile open babel right? It is just a simple software with clear and concise build instructions. I just need to use cmake to build and the make to install.

It is 11 AM in the morning. I install clang, cmake and make from the Sam Bingner's repository, fired up ssh, downloaded the source code and ran the build command.`clang

Fail No. 1

I couldn't even get cmake to run, I did a little digging arond StackOverflow and founf that I needed the iOS SDK, sure no problem. I waited for Xcode to update and transfered the /Applications/Xcode.app/Contents/Developer/Platforms/iPhoneOS.platform/Developer/SDKs/iPhoneOS.sdk to /var/sdks/ on my iPad

Them I told cmake that this is the location for my SDK 😠. Succesful! Now I just needed to use make.

Fail No. 2

It was giving the error that thread-local-storage was not supported on this device.

[ 0%] Building CXX object src/CMakeFiles/openbabel.dir/alias.cpp.o +

This is just the docking command for AutoDock Vina. In the next part I will tell how to use PyMOL and a plugin to directly generate the coordinates in Vina format --center_x -9.7 --center_y 11.4 --center_z 68.9 --size_x 19.3 --size_y 29.9 --size_z 21.3 without needing to type them manually.

]]>
https://navanchauhan.github.io/posts/2020-05-31-compiling-open-babel-on-iosCompiling Open Babel on iOSCompiling Open Babel on iOShttps://navanchauhan.github.io/posts/2020-05-31-compiling-open-babel-on-iosSun, 31 May 2020 23:30:00 +0530Compiling Open Babel on iOS

Due to the fact that my summer vacations started today, I had the brilliant idea of trying to run open babel on my iPad. To give a little background, I had tried to compile AutoDock Vina using a cross-compiler but I had miserably failed.

I am running the Checkr1n jailbreak on my iPad and the Unc0ver jailbreak on my phone.

But Why?

Well, just because I can. This is literally the only reason I tried compiling it and also partially because in the long run I want to compile AutoDock Vina so I can do Molecular Docking on the go.

Let's Go!

How hard can it be to compile open babel right? It is just a simple software with clear and concise build instructions. I just need to use cmake to build and the make to install.

It is 11 AM in the morning. I install clang, cmake and make from the Sam Bingner's repository, fired up ssh, downloaded the source code and ran the build command.`clang

Fail No. 1

I couldn't even get cmake to run, I did a little digging arond StackOverflow and founf that I needed the iOS SDK, sure no problem. I waited for Xcode to update and transfered the /Applications/Xcode.app/Contents/Developer/Platforms/iPhoneOS.platform/Developer/SDKs/iPhoneOS.sdk to /var/sdks/ on my iPad

Them I told cmake that this is the location for my SDK 😠. Succesful! Now I just needed to use make.

Fail No. 2

It was giving the error that thread-local-storage was not supported on this device.

[ 0%] Building CXX object src/CMakeFiles/openbabel.dir/alias.cpp.o [ 1%] Building CXX object src/CMakeFiles/openbabel.dir/atom.cpp.o In file included from /var/root/obabel/ob-src/src/atom.cpp:28: In file included from /var/root/obabel/ob-src/include/openbabel/ring.h:29: diff --git a/index.html b/index.html index 23680e9..0081fde 100644 --- a/index.html +++ b/index.html @@ -1 +1 @@ -Hi! | Navan Chauhan

Hi!

Welcome to my personal fragment of the internet. Majority of the posts should be complete.

Latest content

\ No newline at end of file +Hi! | Navan Chauhan

Hi!

Welcome to my personal fragment of the internet. Majority of the posts should be complete.

Latest content

\ No newline at end of file diff --git a/posts/2020-06-01-Speeding-Up-Molecular-Docking-Workflow-AutoDock-Vina-and-PyMOL/index.html b/posts/2020-06-01-Speeding-Up-Molecular-Docking-Workflow-AutoDock-Vina-and-PyMOL/index.html index f7ac7fa..0da2ef5 100644 --- a/posts/2020-06-01-Speeding-Up-Molecular-Docking-Workflow-AutoDock-Vina-and-PyMOL/index.html +++ b/posts/2020-06-01-Speeding-Up-Molecular-Docking-Workflow-AutoDock-Vina-and-PyMOL/index.html @@ -1,8 +1,8 @@ -Workflow for Lightning Fast Molecular Docking Part One | Navan Chauhan
2 minute readCreated on June 1, 2020

Workflow for Lightning Fast Molecular Docking Part One

My Setup

  • macOS Catalina ( RIP 32bit app)
  • PyMOL
  • AutoDock Vina
  • Open Babel

One Command Docking

obabel -:"$(pbpaste)" --gen3d -opdbqt -Otest.pdbqt && vina --receptor lu.pdbqt --center_x -9.7 --center_y 11.4 --center_z 68.9 --size_x 19.3 --size_y 29.9 --size_z 21.3 --ligand test.pdbqt +Workflow for Lightning Fast Molecular Docking Part One | Navan Chauhan
2 minute readCreated on June 1, 2020Last modified on June 2, 2020

Workflow for Lightning Fast Molecular Docking Part One

My Setup

  • macOS Catalina ( RIP 32bit app)
  • PyMOL
  • AutoDock Vina
  • Open Babel

One Command Docking

obabel -:"$(pbpaste)" --gen3d -opdbqt -Otest.pdbqt && vina --receptor lu.pdbqt --center_x -9.7 --center_y 11.4 --center_z 68.9 --size_x 19.3 --size_y 29.9 --size_z 21.3 --ligand test.pdbqt

To run this command you simple copy the SMILES structure of the ligand you want an it automatically takes it from your clipboard, generates the 3D structure in the AutoDock PDBQT format using Open Babel and then docks it with your receptor using AutoDock Vina, all with just one command.

Let me break down the commands

obabel -:"$(pbpaste)" --gen3d -opdbqt -Otest.pdbqt

pbpaste and pbcopy are macOS commands for pasting and copying from and to the clipboard. Linux users may install the xclip and xsel packages from their respective package managers and then insert these aliases into their bash_profile, zshrc e.t.c

alias pbcopy='xclip -selection clipboard' alias pbpaste='xclip -selection clipboard -o'
$(pbpaste)

This is used in bash to evaluate the results of a command. In this scenario we are using it to get the contents of the clipboard.

The rest of the command is a normal Open Babel command to generate a 3D structure in PDBQT format and then save it as test.pdbqt

&&

This tells the termianl to only run the next part if the previous command runs succesfuly without any errors.

vina --receptor lu.pdbqt --center_x -9.7 --center_y 11.4 --center_z 68.9 --size_x 19.3 --size_y 29.9 --size_z 21.3 --ligand test.pdbqt -

This is just the docking command for AutoDock Vina. In the next part I will tell how to use PyMOL and a plugin to directly generate the coordinates in Vina format --center_x -9.7 --center_y 11.4 --center_z 68.9 --size_x 19.3 --size_y 29.9 --size_z 21.3 without needing to type them manually.

Tagged with:
\ No newline at end of file +

This is just the docking command for AutoDock Vina. In the next part I will tell how to use PyMOL and a plugin to directly generate the coordinates in Vina format --center_x -9.7 --center_y 11.4 --center_z 68.9 --size_x 19.3 --size_y 29.9 --size_z 21.3 without needing to type them manually.

Tagged with:
\ No newline at end of file diff --git a/posts/2020-06-02-Compiling-AutoDock-Vina-on-iOS/index.html b/posts/2020-06-02-Compiling-AutoDock-Vina-on-iOS/index.html index 2265b38..e160e76 100644 --- a/posts/2020-06-02-Compiling-AutoDock-Vina-on-iOS/index.html +++ b/posts/2020-06-02-Compiling-AutoDock-Vina-on-iOS/index.html @@ -26,4 +26,4 @@ include ../../makefile_common std::cerr << "\n\nParse error on line " << e.line << " in file \"" << e.file.native_file_string() << "\": " << e.reason << '\n'; ~~~~~~ ^ 2 errors generated. -

Turns out native_file_string was deprecated in Boost 1.57 and replaced with just string

Error 3 - Library Not Found

This one still boggles me because there was no reason for it to not work, as a workaround I downloaded the DEB, extracted it and used that path for compiling.

Error 4 - No Member Named 'nativefilestring' Again.

But, this time in another file and I quickle fixed it

Moment of Truth

Obviously it was working on my iPad, but would it work on another device? I transfered the compiled binary and

The package is available on my repository and only depends on boost. ( Both, Vina and Vina-Split are part of the package)

Tagged with:
\ No newline at end of file +

Turns out native_file_string was deprecated in Boost 1.57 and replaced with just string

Error 3 - Library Not Found

This one still boggles me because there was no reason for it to not work, as a workaround I downloaded the DEB, extracted it and used that path for compiling.

Error 4 - No Member Named 'nativefilestring' Again.

But, this time in another file and I quickle fixed it

Moment of Truth

Obviously it was working on my iPad, but would it work on another device? I transfered the compiled binary and

The package is available on my repository and only depends on boost. ( Both, Vina and Vina-Split are part of the package)

Tagged with:
\ No newline at end of file diff --git a/posts/index.html b/posts/index.html index ff943f0..52f4112 100644 --- a/posts/index.html +++ b/posts/index.html @@ -1 +1 @@ -Posts | Navan Chauhan

Posts

Tips, tricks and tutorials which I think might be useful.

\ No newline at end of file +Posts | Navan Chauhan

Posts

Tips, tricks and tutorials which I think might be useful.

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\ No newline at end of file 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\ No newline at end of file diff --git a/tags/autodock-vina/index.html b/tags/autodock-vina/index.html index 154e667..299a457 100644 --- a/tags/autodock-vina/index.html +++ b/tags/autodock-vina/index.html @@ -1 +1 @@ -Navan Chauhan

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