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- 22:39, 5 December 2025 Create ChemDraw files with Python (hist | edit) [9,211 bytes] Iamkaant (talk | contribs) (Created page with "== Complete Manual: Displaying Chemical Structures in ChemDraw Format Using pycdxml == === Overview === The pycdxml package enables platform-independent manipulation of ChemDraw files (CDX and CDXML formats) through Python. The CDXMLSlideGenerator module creates professional structure sheets by arranging molecules in grids with associated properties, outputting standard ChemDraw documents that can be further edited by users. === Installation === Create a conda enviro...")
- 19:23, 25 November 2025 News of 2025-12 Dec (hist | edit) [266 bytes] Frodo (talk | contribs) (asdf)
- 17:30, 25 November 2025 Openfold3 (hist | edit) [1,018 bytes] Frodo (talk | contribs) (openfold3)
- 22:27, 19 November 2025 ViewBoltz (hist | edit) [2,351 bytes] Bwhall61 (talk | contribs) (Created page with "Hello boltz'ers, Have you run boltz-2 on many small molecules? Are you tired of trying to load, align, and flip through each output cif file? Do you wish Chimera had a ViewDock utility for easily scrolling through many boltz-2 predictions? If you answered yes to any of the above then this new utility may be right for you. Claude code has been gracious enough to help me make a ViewDock utility for boltz predictions called ViewBoltz. == Getting Chimera with ViewBol...")
- 23:01, 17 November 2025 Cluster 7 (hist | edit) [1,166 bytes] Jgutierrez6 (talk | contribs) (Created page with "== Introduction == A cluster built on Rocky 9 linux distribution which is under the RHEL umbrella. == How to Request for Access == Contact a system administrator. == How to Login == #Remote #: <source>ssh <user>@epsilon.compbio.ucsf.edu</source> #On-premise #: <source>ssh <user>@login02.compbio.ucsf.edu</source>")
- 22:21, 31 October 2025 Juggler (hist | edit) [5,549 bytes] Iamkaant (talk | contribs) (first draft)
- 21:41, 24 October 2025 ZINC22:Zwitterions (hist | edit) [880 bytes] Frodo (talk | contribs) (asdf)
- 00:09, 7 October 2025 Connect VSCode to cluster (hist | edit) [603 bytes] Khtang (talk | contribs) (Created page with "== Link == https://code.visualstudio.com/docs/remote/ssh == Instruction == === 1. Install extension === Go to 'Extension' tab in VSCode, look up 'Remote-SSH' and install === 2. Setup tunnel === To connect with VS code, forward the 22 port on the machine that you’d like to use using the following command ssh -CL localhost:2222:epyc:22 <username>@portal3.ucsf.bkslab.org === 3. Setup configuration in Remote - SSH === - Click on the 'Connect to...' under Start in the 'Welc...")
- 21:02, 6 October 2025 Interactive Molecular Structure Alignment App for QSAR (hist | edit) [10,399 bytes] Iamkaant (talk | contribs) (Created page with "= Interactive Molecular Structure Alignment Application = A PyQt5-based interactive tool for aligning and visualizing molecular analogs with customizable highlighting, transformations, and high-resolution export capabilities. == Table of Contents == * Installation * Quick Start * Features * User Interface * Workflows * File Formats * #Troubleshooting|Troubleshooting...")
- 03:00, 3 October 2025 News of 2025-10 Oct (hist | edit) [441 bytes] Frodo (talk | contribs) (asdf)
- 19:17, 19 September 2025 ChemSTEP and how to cinvince it to pick the good stuff (hist | edit) [5,096 bytes] Pseemann (talk | contribs) (An approach to force ChemSTEP to select beacons by human reasoning)
- 18:40, 11 September 2025 Looking up CAS (hist | edit) [683 bytes] Khtang (talk | contribs) (Created page with "CAS registry number is the unique identification number assigned by Chemical Abstract Service for every chemical substance identified in open scientific literature. Looking them up could be a tedious task. There are several CAS lookup APIs services: PUBMED : https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/[CAS]/property/CanonicalSMILES/JSON CAS.org : https://commonchemistry.cas.org/api/detail?cas_rn=[CAS]")
- 18:32, 9 September 2025 Running DOCK6 with ChemGrid Score and db2 files (hist | edit) [21,098 bytes] Iamkaant (talk | contribs) (first draft)
- 22:01, 5 September 2025 Creating the building docker image (hist | edit) [4,002 bytes] Bwhall61 (talk | contribs) (Created page with "= Building Pipeline Docker & Apptainer Images = Brendan created a Dockerfile for the building pipeline to simplify the flow of submission and reduce the number of intermediate files created, to speed up building when carried out on Beegfs. This page describes how to create the building pipeline Docker image (on gimel/epyc/etc) and the Apptainer image (on Wynton). --- == On epyc == # Clone the version of the [https://github.com/docking-org/zinc22-3d zinc22-3d] buil...")
- 19:05, 5 September 2025 He time (hist | edit) [282 bytes] Frodo (talk | contribs) (asdf)
- 20:48, 2 September 2025 News of 2025-09 Sep (hist | edit) [1,888 bytes] Frodo (talk | contribs) (asdf)
- 19:59, 28 August 2025 Running ChemSTEP in the 13 billion space (hist | edit) [15,686 bytes] Pseemann (talk | contribs) (Tutorial for running ChemSTEP on Wynton in the 13 billion space)